ChemSpider 2D Image | 4-Methyl-3-oxopentanenitrile | C6H9NO


  • Molecular FormulaC6H9NO
  • Average mass111.142 Da
  • Monoisotopic mass111.068413 Da
  • ChemSpider ID8305440

More details:

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

29509-06-6 [RN]
4-Methyl-3-oxopentanenitrile [ACD/IUPAC Name]
4-Méthyl-3-oxopentanenitrile [French] [ACD/IUPAC Name]
4-Methyl-3-oxopentannitril [German] [ACD/IUPAC Name]
Pentanenitrile, 4-methyl-3-oxo- [ACD/Index Name]
(2-(Dimethylcarbamoyl)phenyl)boronic acid
[118431-88-2] [RN]
[29509-06-6] [RN]

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


    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 0.9±0.1 g/cm3
    Boiling Point: 160.1±13.0 °C at 760 mmHg
    Vapour Pressure: 2.4±0.3 mmHg at 25°C
    Enthalpy of Vaporization: 39.7±3.0 kJ/mol
    Flash Point: 50.6±19.8 °C
    Index of Refraction: 1.416
    Molar Refractivity: 29.7±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 0.20
    ACD/LogD (pH 5.5): 0.35
    ACD/BCF (pH 5.5): 1.08
    ACD/KOC (pH 5.5): 36.86
    ACD/LogD (pH 7.4): 0.35
    ACD/BCF (pH 7.4): 1.08
    ACD/KOC (pH 7.4): 36.74
    Polar Surface Area: 41 Å2
    Polarizability: 11.8±0.5 10-24cm3
    Surface Tension: 31.9±3.0 dyne/cm
    Molar Volume: 118.5±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) =  -0.17
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  193.01  (Adapted Stein & Brown method)
        Melting Pt (deg C):  -8.41  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  0.511  (Mean VP of Antoine & Grain methods)
     Water Solubility Estimate from Log Kow (WSKOW v1.41):
        Water Solubility at 25 deg C (mg/L):  8.253e+004
           log Kow used: -0.17 (estimated)
           no-melting pt equation used
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  2.8187e+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 :   3.62E-008  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  9.055E-007 atm-m3/mole
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  -0.17  (KowWin est)
      Log Kaw used:  -5.830  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  5.660
          Log Koa (experimental database):  None
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.0085
       Biowin2 (Non-Linear Model)     :   0.9964
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.8487  (weeks       )
       Biowin4 (Primary Survey Model) :   3.6000  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.5704
       Biowin6 (MITI Non-Linear Model):   0.6798
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.1452
     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):  62.1 Pa (0.466 mm Hg)
      Log Koa (Koawin est  ): 5.660
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  4.83E-008 
           Octanol/air (Koa) model:  1.12E-007 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  1.74E-006 
           Mackay model           :  3.86E-006 
           Octanol/air (Koa) model:  8.98E-006 
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =   2.6489 E-12 cm3/molecule-sec
          Half-Life =     4.038 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    48.455 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 2.8E-006 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  4.08
          Log Koc:  0.611 
     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: -0.17 (estimated)
     Volatilization from Water:
        Henry LC:  3.62E-008 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.705E+004  hours   (710.5 days)
        Half-Life from Model Lake : 1.861E+005  hours   (7754 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       0.755           96.9         1000       
       Water     39.7            360          1000       
       Soil      59.5            720          1000       
       Sediment  0.073           3.24e+003    0          
         Persistence Time: 537 hr

    Click to predict properties on the Chemicalize site