ChemSpider 2D Image | 1-Methylcyclopropanesulfonamide | C4H9NO2S

1-Methylcyclopropanesulfonamide

  • Molecular FormulaC4H9NO2S
  • Average mass135.185 Da
  • Monoisotopic mass135.035400 Da
  • ChemSpider ID10638212

More details:

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

1-Methylcyclopropanesulfonamide [ACD/IUPAC Name]
1-Méthylcyclopropanesulfonamide [French] [ACD/IUPAC Name]
1-Methylcyclopropansulfonamid [German] [ACD/IUPAC Name]
669008-26-8 [RN]
Cyclopropanesulfonamide, 1-methyl- [ACD/Index Name]
[669008-26-8] [RN]
1-methyl cyclopropane-1-sulfonamide
1-methyl-1-cyclopropanesulfonamide
1-Methylcyclopropane-1-sulfonamide
1-Methylcyclopropanesulfonamide (en)
More...

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

CCRIS 4693 [DBID]
e2 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 246.4±23.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 48.4±3.0 kJ/mol
    Flash Point: 102.8±22.6 °C
    Index of Refraction: 1.530
    Molar Refractivity: 31.0±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: -0.38
    ACD/LogD (pH 5.5): -0.17
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 19.22
    ACD/LogD (pH 7.4): -0.17
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 19.22
    Polar Surface Area: 69 Å2
    Polarizability: 12.3±0.5 10-24cm3
    Surface Tension: 49.7±5.0 dyne/cm
    Molar Volume: 100.3±5.0 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) =  0.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  231.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  50.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.039  (Modified Grain method)
    Subcooled liquid VP: 0.0669 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):  6.199e+004
       log Kow used: 0.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.6762e+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 :   2.18E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.119E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.18  (KowWin est)
  Log Kaw used:  -4.050  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.230
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4993
   Biowin2 (Non-Linear Model)     :   0.3466
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6883  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4993  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4175
   Biowin6 (MITI Non-Linear Model):   0.3810
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1823
 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):  8.92 Pa (0.0669 mm Hg)
  Log Koa (Koawin est  ): 4.230
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.36E-007 
       Octanol/air (Koa) model:  4.17E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.21E-005 
       Mackay model           :  2.69E-005 
       Octanol/air (Koa) model:  3.33E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.2238 E-12 cm3/molecule-sec
      Half-Life =    47.792 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.95E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  36.45
      Log Koc:  1.562 

 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: 0.18 (estimated)

 Volatilization from Water:
    Henry LC:  2.18E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      313.4  hours   (13.06 days)
    Half-Life from Model Lake :       3517  hours   (146.5 days)

 Removal In Wastewater Treatment:
    Total removal:               1.97  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.12  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       5.1             1.15e+003    1000       
   Water     51.1            900          1000       
   Soil      43.7            1.8e+003     1000       
   Sediment  0.0995          8.1e+003     0          
     Persistence Time: 620 hr

    Click to predict properties on the Chemicalize site


    Advertisement