InChI=1/C3H9NO/c1-3(5)2-4/h3,5H,2,4H2,1H3

Predicted Properties

Pred. Prop. (ACD/Labs)
Pred. Prop. (EPISuite)
NMRShiftDB
Exptl. Prop.

ACD/LogP:	-0.96	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	-4.03	ACD/LogD (pH 7.4):	-3.27
ACD/BCF (pH 5.5):	1	ACD/BCF (pH 7.4):	1
ACD/KOC (pH 5.5):	1	ACD/KOC (pH 7.4):	1
#H bond acceptors:	2	#H bond donors:	3
#Freely Rotating Bonds:	3	Polar Surface Area:	12.47 Å²
Index of Refraction:	1.439	Molar Refractivity:	20.97 cm³
Molar Volume:	79.6 cm³	Polarizability:	8.31 10^-24cm³
Surface Tension:	35.7 dyne/cm	Density:	0.943 g/cm³
Flash Point:	73.9 °C	Enthalpy of Vaporization:	46.18 kJ/mol
Boiling Point:	159.9 °C at 760 mmHg	Vapour Pressure:	0.858 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  255.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  36.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0156  (Modified Grain method)
    Subcooled liquid VP: 0.0199 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  215.7
       log Kow used: 2.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  318.72 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Allylic/Vinyl Nitriles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.23E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.382E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.70  (KowWin est)
  Log Kaw used:  -2.670  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.370
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9854
   Biowin2 (Non-Linear Model)     :   0.9963
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7959  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5730  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4841
   Biowin6 (MITI Non-Linear Model):   0.3311
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4804
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  2.65 Pa (0.0199 mm Hg)
  Log Koa (Koawin est  ): 5.370
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.13E-006 
       Octanol/air (Koa) model:  5.75E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.08E-005 
       Mackay model           :  9.04E-005 
       Octanol/air (Koa) model:  4.6E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 103.5211 E-12 cm3/molecule-sec
      Half-Life =     0.103 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.240 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    63.000000 E-17 cm3/molecule-sec
      Half-Life =     0.018 Days (at 7E11 mol/cm3)
      Half-Life =     26.194 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 6.56E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  590.9
      Log Koc:  2.772 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.376 (BCF = 23.75)
       log Kow used: 2.70 (estimated)

 Volatilization from Water:
    Henry LC:  5.23E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      14.72  hours
    Half-Life from Model Lake :      261.6  hours   (10.9 days)

 Removal In Wastewater Treatment:
    Total removal:               6.41  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.64  percent
    Total to Air:                2.67  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0502          0.371        1000       
   Water     24.7            360          1000       
   Soil      75              720          1000       
   Sediment  0.24            3.24e+003    0          
     Persistence Time: 419 hr

User Data

experimental physchem properties

Melting Point: -2 C

The melting point of a crystalline solid is the temperature range at which it changes state from solid to liquid. See also: Melting Point

Boiling Point: 160°

The boiling point of a liquid is the temperature at which the vapor pressure of the liquid equals the environmental pressure surrounding the liquid. See also: Boiling Point

Boiling Point: 160 C

The boiling point of a liquid is the temperature at which the vapor pressure of the liquid equals the environmental pressure surrounding the liquid. See also: Boiling Point

Flash Point: 165 F

The flash point of a flammable liquid is the lowest temperature at which it can form an ignitable mixture in air. See also: Flash Point

Specific Gravity: 0.970-0.976

Specific gravity is defined as the ratio of the density of a given substance to the density of water, when both are at the same temperature. See also: Specific Gravity

Refraction Index: 1.445-1.451

The refractive index (or index of refraction) of a medium is a measure for how much the speed of light (or other waves such as sound waves) is reduced inside the medium. See also: Refraction Index

miscellaneous

Appearance: Colourless to faint yellow liquid; Fishy aroma

Visual appearance of the given substance.

Appearance: colourless liquid

Visual appearance of the given substance.

Stability: Stable. Substances to be avoided include strong oxidizing agents. Combustible. Hygroscopic.

Chemical stability occurs when a substance is in a (dynamic) chemical equilibrium with its environment. See also: Chemical Stability

Toxicity: ORL-RAT LD50 1715 mg kg-1, SKN-RBT LD50 1640 mg kg-1, SKN-MAM LD50 > 1000 mg kg-1

Toxicity is the degree to which something is able to produce illness or damage to an exposed organism. See also: Toxicity and list of used abbreviations.

Safety: Safety glasses. Adequate ventilation.

See Chemical Safety