ChemSpider 2D Image | 2-Cyano-N-(4-sulfamoylbenzyl)acetamide | C10H11N3O3S

2-Cyano-N-(4-sulfamoylbenzyl)acetamide

  • Molecular FormulaC10H11N3O3S
  • Average mass253.278 Da
  • Monoisotopic mass253.052109 Da
  • ChemSpider ID3711994

More details:

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

2-Cyan-N-(4-sulfamoylbenzyl)acetamid [German] [ACD/IUPAC Name]
2-Cyano-N-(4-sulfamoylbenzyl)acetamide [ACD/IUPAC Name]
2-Cyano-N-(4-sulfamoylbenzyl)acétamide [French] [ACD/IUPAC Name]
2-cyano-N-[(4-sulfamoylphenyl)methyl]acetamide
32933-42-9 [RN]
Acetamide, N-[[4-(aminosulfonyl)phenyl]methyl]-2-cyano- [ACD/Index Name]
N-[4-(Aminosulfonyl)benzyl]-2-cyanoacetamide
2-Cyano-N-(4-sulfamoyl-benzyl)-acetamide
VS-06302
ZINC02751720

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

MFCD03071693 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.584
    Molar Refractivity: 61.4±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 3
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: -1.68
    ACD/LogD (pH 5.5): -1.12
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 3.58
    ACD/LogD (pH 7.4): -2.67
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 121 Å2
    Polarizability: 24.3±0.5 10-24cm3
    Surface Tension: 61.7±3.0 dyne/cm
    Molar Volume: 183.5±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) =  -0.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  488.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  207.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.2E-010  (Modified Grain method)
    Subcooled liquid VP: 5.3E-008 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):  1224
       log Kow used: -0.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.1698e+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 :   6.45E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.688E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.36  (KowWin est)
  Log Kaw used:  -14.579  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.219
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1441
   Biowin2 (Non-Linear Model)     :   0.9988
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5029  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6225  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1835
   Biowin6 (MITI Non-Linear Model):   0.0531
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0949
 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):  7.07E-006 Pa (5.3E-008 mm Hg)
  Log Koa (Koawin est  ): 14.219
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.425 
       Octanol/air (Koa) model:  40.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.939 
       Mackay model           :  0.971 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.4984 E-12 cm3/molecule-sec
      Half-Life =     1.019 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.226 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.955 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  191.8
      Log Koc:  2.283 

 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: -0.36 (estimated)

 Volatilization from Water:
    Henry LC:  6.45E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.445E+013  hours   (6.019E+011 days)
    Half-Life from Model Lake : 1.576E+014  hours   (6.566E+012 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       2.15e-008       24.5         1000       
   Water     46.2            900          1000       
   Soil      53.8            1.8e+003     1000       
   Sediment  0.089           8.1e+003     0          
     Persistence Time: 977 hr

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