ChemSpider 2D Image | 2-Methyl-2-(methylsulfonyl)propanenitrile | C5H9NO2S

2-Methyl-2-(methylsulfonyl)propanenitrile

  • Molecular FormulaC5H9NO2S
  • Average mass147.195 Da
  • Monoisotopic mass147.035400 Da
  • ChemSpider ID2283120

More details:

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

2-Methyl-2-(methylsulfonyl)propanenitrile [ACD/IUPAC Name]
2-Méthyl-2-(méthylsulfonyl)propanenitrile [French] [ACD/IUPAC Name]
2-Methyl-2-(methylsulfonyl)propannitril [German] [ACD/IUPAC Name]
Propanenitrile, 2-methyl-2-(methylsulfonyl)- [ACD/Index Name]
14668-29-2 [RN]
2-METHANESULFONYL-2-METHYLPROPANENITRILE
2-methanesulfonyl-2-methylpropanenitrile(wx630100)
2-methyl-2-methylsulfonylpropanenitrile
AC1MI08H
AGN-PC-0KNVAH
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.2±0.1 g/cm3
    Boiling Point: 316.4±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 55.8±3.0 kJ/mol
    Flash Point: 145.2±23.2 °C
    Index of Refraction: 1.453
    Molar Refractivity: 34.0±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: -0.72
    ACD/LogD (pH 5.5): -0.01
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 23.61
    ACD/LogD (pH 7.4): -0.01
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 23.61
    Polar Surface Area: 66 Å2
    Polarizability: 13.5±0.5 10-24cm3
    Surface Tension: 41.0±3.0 dyne/cm
    Molar Volume: 125.5±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) =  -0.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  262.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  56.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00724  (Modified Grain method)
    Subcooled liquid VP: 0.0141 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):  1.151e+005
       log Kow used: -0.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.6667e+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 :   4.56E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.218E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.51  (KowWin est)
  Log Kaw used:  -6.729  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.219
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8005
   Biowin2 (Non-Linear Model)     :   0.9789
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5794  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4167  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4147
   Biowin6 (MITI Non-Linear Model):   0.2626
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2631
 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):  1.88 Pa (0.0141 mm Hg)
  Log Koa (Koawin est  ): 6.219
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.6E-006 
       Octanol/air (Koa) model:  4.06E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.76E-005 
       Mackay model           :  0.000128 
       Octanol/air (Koa) model:  3.25E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.3954 E-12 cm3/molecule-sec
      Half-Life =     7.665 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    91.985 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 9.26E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.569
      Log Koc:  0.933 

 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: -0.51 (estimated)

 Volatilization from Water:
    Henry LC:  4.56E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.558E+005  hours   (6491 days)
    Half-Life from Model Lake : 1.699E+006  hours   (7.081E+004 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       0.0636          184          1000       
   Water     46.4            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0892          8.1e+003     0          
     Persistence Time: 966 hr

    Click to predict properties on the Chemicalize site


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