ChemSpider 2D Image | 4-Chloro-N-cyanomethyl-benzenesulfonamide | C8H7ClN2O2S

4-Chloro-N-cyanomethyl-benzenesulfonamide

  • Molecular FormulaC8H7ClN2O2S
  • Average mass230.671 Da
  • Monoisotopic mass229.991669 Da
  • ChemSpider ID1367677

More details:

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

4-Chlor-N-(cyanmethyl)benzolsulfonamid [German] [ACD/IUPAC Name]
4-Chloro-N-(cyanomethyl)benzenesulfonamide [ACD/IUPAC Name]
4-Chloro-N-(cyanométhyl)benzènesulfonamide [French] [ACD/IUPAC Name]
4-Chloro-N-cyanomethyl-benzenesulfonamide
Benzenesulfonamide, 4-chloro-N-(cyanomethyl)- [ACD/Index Name]
218920-93-5 [RN]
4-CHLORO-N-(CYANOMETHYL)BENZENE-1-SULFONAMIDE
MFCD01212674

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

BAS 00624900 [DBID]
ZINC02058265 [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: 401.5±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 65.3±3.0 kJ/mol
    Flash Point: 196.6±31.5 °C
    Index of Refraction: 1.572
    Molar Refractivity: 53.3±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.39
    ACD/LogD (pH 5.5): 1.29
    ACD/BCF (pH 5.5): 5.49
    ACD/KOC (pH 5.5): 115.03
    ACD/LogD (pH 7.4): 0.46
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 17.23
    Polar Surface Area: 78 Å2
    Polarizability: 21.1±0.5 10-24cm3
    Surface Tension: 53.7±3.0 dyne/cm
    Molar Volume: 161.9±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) =  1.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  378.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  141.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.79E-006  (Modified Grain method)
    Subcooled liquid VP: 2.7E-005 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):  2275
       log Kow used: 1.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8048.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.85E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.388E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.00  (KowWin est)
  Log Kaw used:  -7.934  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.934
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7623
   Biowin2 (Non-Linear Model)     :   0.9139
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4004  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2844  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1860
   Biowin6 (MITI Non-Linear Model):   0.0388
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0781
 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):  0.0036 Pa (2.7E-005 mm Hg)
  Log Koa (Koawin est  ): 8.934
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000833 
       Octanol/air (Koa) model:  0.000211 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0292 
       Mackay model           :  0.0625 
       Octanol/air (Koa) model:  0.0166 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.9436 E-12 cm3/molecule-sec
      Half-Life =     5.503 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    66.037 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0459 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  231.7
      Log Koc:  2.365 

 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 = 0.073 (BCF = 1.184)
       log Kow used: 1.00 (estimated)

 Volatilization from Water:
    Henry LC:  2.85E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.12E+006  hours   (1.3E+005 days)
    Half-Life from Model Lake : 3.404E+007  hours   (1.418E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       0.00381         132          1000       
   Water     40.6            900          1000       
   Soil      59.3            1.8e+003     1000       
   Sediment  0.0858          8.1e+003     0          
     Persistence Time: 1.05e+003 hr

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