ChemSpider 2D Image | N-Methylethenesulfonamide | C3H7NO2S

N-Methylethenesulfonamide

  • Molecular FormulaC3H7NO2S
  • Average mass121.158 Da
  • Monoisotopic mass121.019745 Da
  • ChemSpider ID10644487

More details:

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

27325-97-9 [RN]
Ethenesulfonamide, N-methyl- [ACD/Index Name]
N-Methylethenesulfonamide [ACD/IUPAC Name]
N-Méthyléthènesulfonamide [French] [ACD/IUPAC Name]
N-Methylethensulfonamid [German] [ACD/IUPAC Name]
[27325-97-9] [RN]
MFCD08458720 [MDL number]
N-Methyl ethene sulfonamide
N-methyl ethene sulphonamide
N-Methylethene sulfonamide
More...

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 180.5±23.0 °C at 760 mmHg
    Vapour Pressure: 0.9±0.3 mmHg at 25°C
    Enthalpy of Vaporization: 41.7±3.0 kJ/mol
    Flash Point: 62.9±22.6 °C
    Index of Refraction: 1.459
    Molar Refractivity: 28.2±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: -0.35
    ACD/LogD (pH 5.5): 0.23
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 31.69
    ACD/LogD (pH 7.4): 0.23
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 31.68
    Polar Surface Area: 55 Å2
    Polarizability: 11.2±0.5 10-24cm3
    Surface Tension: 35.6±3.0 dyne/cm
    Molar Volume: 103.0±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) =  -0.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  203.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  28.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.262  (Modified Grain method)
    Subcooled liquid VP: 0.28 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):  1.635e+005
       log Kow used: -0.25 (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 :   1.30E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.554E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.25  (KowWin est)
  Log Kaw used:  -3.275  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.025
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6899
   Biowin2 (Non-Linear Model)     :   0.7839
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9314  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6729  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3707
   Biowin6 (MITI Non-Linear Model):   0.2959
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5359
 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):  37.3 Pa (0.28 mm Hg)
  Log Koa (Koawin est  ): 3.025
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.04E-008 
       Octanol/air (Koa) model:  2.6E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.9E-006 
       Mackay model           :  6.43E-006 
       Octanol/air (Koa) model:  2.08E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.5648 E-12 cm3/molecule-sec
      Half-Life =     0.388 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.656 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 4.67E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  18.16
      Log Koc:  1.259 

 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: -0.25 (estimated)

 Volatilization from Water:
    Henry LC:  1.3E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      50.69  hours   (2.112 days)
    Half-Life from Model Lake :      645.3  hours   (26.89 days)

 Removal In Wastewater Treatment:
    Total removal:               2.56  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  percent
    Total to Air:                0.72  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.44            8.79         1000       
   Water     48.3            360          1000       
   Soil      50.1            720          1000       
   Sediment  0.0889          3.24e+003    0          
     Persistence Time: 315 hr

    Click to predict properties on the Chemicalize site


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