ChemSpider 2D Image | N-Benzyl-4-chlorobenzenesulfonamide | C13H12ClNO2S

N-Benzyl-4-chlorobenzenesulfonamide

  • Molecular FormulaC13H12ClNO2S
  • Average mass281.758 Da
  • Monoisotopic mass281.027740 Da
  • ChemSpider ID307082

More details:

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

Benzenesulfonamide, 4-chloro-N-(phenylmethyl)- [ACD/Index Name]
Benzenesulfonamide, N-benzyl-4-chloro-
MFCD00625658 [MDL number]
N-Benzyl-4-chlorbenzolsulfonamid [German] [ACD/IUPAC Name]
N-benzyl-4-chlorobenzene-1-sulfonamide
N-Benzyl-4-chlorobenzenesulfonamide [ACD/IUPAC Name]
N-Benzyl-4-chloro-benzenesulfonamide
N-Benzyl-4-chlorobenzènesulfonamide [French] [ACD/IUPAC Name]
[(4-chlorophenyl)sulfonyl]benzylamine
10504-90-2 [RN]
More...

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

BAS 00116548 [DBID]
Maybridge4_000844 [DBID]
MLS000068562 [DBID]
NSC404329 [DBID]
SMR000122941 [DBID]
ZINC00029546 [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: 432.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.8±3.0 kJ/mol
Flash Point: 215.4±31.5 °C
Index of Refraction: 1.606
Molar Refractivity: 73.4±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.69
ACD/LogD (pH 5.5): 3.41
ACD/BCF (pH 5.5): 232.14
ACD/KOC (pH 5.5): 1717.93
ACD/LogD (pH 7.4): 3.41
ACD/BCF (pH 7.4): 232.04
ACD/KOC (pH 7.4): 1717.20
Polar Surface Area: 55 Å2
Polarizability: 29.1±0.5 10-24cm3
Surface Tension: 49.0±3.0 dyne/cm
Molar Volume: 212.7±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) =  3.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  404.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  150.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.35E-007  (Modified Grain method)
    Subcooled liquid VP: 6.34E-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):  29.63
       log Kow used: 3.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.2683 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.55E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.192E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.19  (KowWin est)
  Log Kaw used:  -5.644  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.834
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5591
   Biowin2 (Non-Linear Model)     :   0.2299
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3919  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2808  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1017
   Biowin6 (MITI Non-Linear Model):   0.0076
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2142
 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):  0.000845 Pa (6.34E-006 mm Hg)
  Log Koa (Koawin est  ): 8.834
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00355 
       Octanol/air (Koa) model:  0.000167 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.114 
       Mackay model           :  0.221 
       Octanol/air (Koa) model:  0.0132 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.8245 E-12 cm3/molecule-sec
      Half-Life =     0.774 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.284 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.167 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.445E+004
      Log Koc:  4.160 

 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 = 1.755 (BCF = 56.9)
       log Kow used: 3.19 (estimated)

 Volatilization from Water:
    Henry LC:  5.55E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.771E+004  hours   (737.9 days)
    Half-Life from Model Lake : 1.933E+005  hours   (8056 days)

 Removal In Wastewater Treatment:
    Total removal:               7.67  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.53  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       0.26            18.6         1000       
   Water     14.8            900          1000       
   Soil      84.4            1.8e+003     1000       
   Sediment  0.519           8.1e+003     0          
     Persistence Time: 1.41e+003 hr

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