ChemSpider 2D Image | (Ethylsulfonyl)acetonitrile | C4H7NO2S

(Ethylsulfonyl)acetonitrile

  • Molecular FormulaC4H7NO2S
  • Average mass133.169 Da
  • Monoisotopic mass133.019745 Da
  • ChemSpider ID13738317

More details:

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

(Ethylsulfonyl)acetonitril [German] [ACD/IUPAC Name]
(Ethylsulfonyl)acetonitrile [ACD/IUPAC Name]
(Éthylsulfonyl)acétonitrile [French] [ACD/IUPAC Name]
Acetonitrile, 2-(ethylsulfonyl)- [ACD/Index Name]
13654-62-1 [RN]
2-(ethanesulfonyl)acetonitrile
2-(Ethylsulfonyl)acetonitrile
2-?(ethylsulfonyl)?-Acetonitrile
3-(Benzyloxy)-4H-pyran-4-one [ACD/IUPAC Name]
Ethylsulfonylacetonitrile
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.0 g/cm3
    Boiling Point: 343.0±0.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.0 mmHg at 25°C
    Enthalpy of Vaporization: 58.7±0.0 kJ/mol
    Flash Point: 161.3±0.0 °C
    Index of Refraction: 1.450
    Molar Refractivity: 29.3±0.0 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: -0.89
    ACD/LogD (pH 5.5): -0.89
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 7.83
    ACD/LogD (pH 7.4): -0.89
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 7.83
    Polar Surface Area: 66 Å2
    Polarizability: 11.6±0.0 10-24cm3
    Surface Tension: 45.3±0.0 dyne/cm
    Molar Volume: 109.0±0.0 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) =  -1.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  262.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  58.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00699  (Modified Grain method)
    Subcooled liquid VP: 0.0142 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):  1e+006
       log Kow used: -1.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.44E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.225E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.59  (KowWin est)
  Log Kaw used:  -6.852  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.262
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9911
   Biowin2 (Non-Linear Model)     :   0.9969
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8225  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5904  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4869
   Biowin6 (MITI Non-Linear Model):   0.4486
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8085
 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):  1.89 Pa (0.0142 mm Hg)
  Log Koa (Koawin est  ): 5.262
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.58E-006 
       Octanol/air (Koa) model:  4.49E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.72E-005 
       Mackay model           :  0.000127 
       Octanol/air (Koa) model:  3.59E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.8367 E-12 cm3/molecule-sec
      Half-Life =     1.210 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.525 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 9.2E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.796
      Log Koc:  0.832 

 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: -1.59 (estimated)

 Volatilization from Water:
    Henry LC:  3.44E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.964E+005  hours   (8184 days)
    Half-Life from Model Lake : 2.143E+006  hours   (8.928E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       0.0791          29           1000       
   Water     39.2            360          1000       
   Soil      60.6            720          1000       
   Sediment  0.0717          3.24e+003    0          
     Persistence Time: 569 hr

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