ChemSpider 2D Image | 2-Methyl-2-propanyl [(3-cyanophenyl)sulfamoyl]carbamate | C12H15N3O4S

2-Methyl-2-propanyl [(3-cyanophenyl)sulfamoyl]carbamate

  • Molecular FormulaC12H15N3O4S
  • Average mass297.330 Da
  • Monoisotopic mass297.078339 Da
  • ChemSpider ID21267960

More details:

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

[(3-Cyanophényl)sulfamoyl]carbamate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
1,1-Dimethylethyl N-[[(3-cyanophenyl)amino]sulfonyl]carbamate
1017782-66-9 [RN]
2-Methyl-2-propanyl [(3-cyanophenyl)sulfamoyl]carbamate [ACD/IUPAC Name]
2-Methyl-2-propanyl-[(3-cyanphenyl)sulfamoyl]carbamat [German] [ACD/IUPAC Name]
Carbamic acid, N-[[(3-cyanophenyl)amino]sulfonyl]-, 1,1-dimethylethyl ester [ACD/Index Name]
3-(3-Cyanophenyl)-2,2-dioxodiazathiane N1-BOC protected
3-(3-Cyanophenyl)-2,2-dioxodiazathiane, N1-BOC protected
3-(3-Cyanophenyl)-2,2-dioxodiazathiane,N1-BOC protected
cyanophenyldioxolambdadiazathianecarboxylate
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.571
    Molar Refractivity: 72.5±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.02
    ACD/LogD (pH 5.5): 0.30
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 7.50
    ACD/LogD (pH 7.4): -0.22
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 2.25
    Polar Surface Area: 117 Å2
    Polarizability: 28.7±0.5 10-24cm3
    Surface Tension: 58.3±5.0 dyne/cm
    Molar Volume: 220.6±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) =  2.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  431.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  180.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.39E-008  (Modified Grain method)
    Subcooled liquid VP: 1.41E-006 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):  48.23
       log Kow used: 2.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  51.336 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.57E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.750E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.52  (KowWin est)
  Log Kaw used:  -9.729  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.249
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7291
   Biowin2 (Non-Linear Model)     :   0.8465
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2476  (months      )
   Biowin4 (Primary Survey Model) :   3.2001  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0010
   Biowin6 (MITI Non-Linear Model):   0.0075
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1186
 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):  0.000188 Pa (1.41E-006 mm Hg)
  Log Koa (Koawin est  ): 12.249
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.016 
       Octanol/air (Koa) model:  0.436 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.366 
       Mackay model           :  0.561 
       Octanol/air (Koa) model:  0.972 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.7858 E-12 cm3/molecule-sec
      Half-Life =     1.217 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.609 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.463 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  110.6
      Log Koc:  2.044 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.232E+000  L/mol-sec
  Kb Half-Life at pH 8:       1.533  days   
  Kb Half-Life at pH 7:      15.331  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.244 (BCF = 17.55)
       log Kow used: 2.53 (estimated)

 Volatilization from Water:
    Henry LC:  4.57E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.209E+008  hours   (9.205E+006 days)
    Half-Life from Model Lake :  2.41E+009  hours   (1.004E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               3.15  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.05  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       4.62e-005       29.2         1000       
   Water     14.4            1.44e+003    1000       
   Soil      85.4            2.88e+003    1000       
   Sediment  0.129           1.3e+004     0          
     Persistence Time: 2.38e+003 hr

    Click to predict properties on the Chemicalize site


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