ChemSpider 2D Image | 3-cyano-2-butanone | C5H7NO

3-cyano-2-butanone

  • Molecular FormulaC5H7NO
  • Average mass97.115 Da
  • Monoisotopic mass97.052765 Da
  • ChemSpider ID467651

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

2-Methyl-3-oxobutanenitrile [ACD/IUPAC Name]
2-Méthyl-3-oxobutanenitrile [French] [ACD/IUPAC Name]
2-Methyl-3-oxobutannitril [German] [ACD/IUPAC Name]
2-Methyl-3-oxobutyronitrile
3-cyano-2-butanone
4468-47-7 [RN]
Butanenitrile, 2-methyl-3-oxo- [ACD/Index Name]
[4468-47-7] [RN]
2-CYANO-3-BUTANONE
2-Methyl-3-keto-butyronitrile
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.0±0.1 g/cm3
Boiling Point: 137.1±13.0 °C at 760 mmHg
Vapour Pressure: 7.2±0.3 mmHg at 25°C
Enthalpy of Vaporization: 37.4±3.0 kJ/mol
Flash Point: 36.7±19.8 °C
Index of Refraction: 1.407
Molar Refractivity: 25.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -0.33
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 41 Å2
Polarizability: 10.0±0.5 10-24cm3
Surface Tension: 31.7±3.0 dyne/cm
Molar Volume: 101.9±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -0.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  172.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -20.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.4  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.396e+005
       log Kow used: -0.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.4815e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.73E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.467E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.67  (KowWin est)
  Log Kaw used:  -5.952  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.282
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0151
   Biowin2 (Non-Linear Model)     :   0.9970
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8797  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6202  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5628
   Biowin6 (MITI Non-Linear Model):   0.6745
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1192
 Ready Biodegradability Prediction:   YES

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

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  169 Pa (1.27 mm Hg)
  Log Koa (Koawin est  ): 5.282
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.77E-008 
       Octanol/air (Koa) model:  4.7E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.4E-007 
       Mackay model           :  1.42E-006 
       Octanol/air (Koa) model:  3.76E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.9089 E-12 cm3/molecule-sec
      Half-Life =    11.769 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.03E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.212
      Log Koc:  0.345 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -0.67 (estimated)

 Volatilization from Water:
    Henry LC:  2.73E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.114E+004  hours   (880.7 days)
    Half-Life from Model Lake : 2.307E+005  hours   (9611 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.605           282          1000       
   Water     39.5            360          1000       
   Soil      59.9            720          1000       
   Sediment  0.0723          3.24e+003    0          
     Persistence Time: 554 hr

Click to predict properties on the Chemicalize site


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