ChemSpider 2D Image | Benzenesulfanilide | C12H11NO2S

Benzenesulfanilide

  • Molecular FormulaC12H11NO2S
  • Average mass233.286 Da
  • Monoisotopic mass233.051056 Da
  • ChemSpider ID66899

More details:

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

1678-25-7 [RN]
216-832-4 [EINECS]
Benzenesulfanilide
Benzenesulfonamide, N-phenyl- [ACD/Index Name]
MFCD00035919 [MDL number]
N-Phenylbenzenesulfonamide [ACD/IUPAC Name]
N-Phénylbenzènesulfonamide [French] [ACD/IUPAC Name]
N-Phenylbenzolsulfonamid [German] [ACD/IUPAC Name]
[150667-28-0] [RN]
[1678-25-7] [RN]
More...

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

BRN 1819414 [DBID]
Enamine_005698 [DBID]
EU-0000482 [DBID]
NSC 30178 [DBID]
NSC 48357 [DBID]
NSC30178 [DBID]
NSC48357 [DBID]
ZINC00236672 [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: 381.3±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.0±3.0 kJ/mol
Flash Point: 184.4±23.2 °C
Index of Refraction: 1.635
Molar Refractivity: 63.9±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.58
ACD/LogD (pH 5.5): 2.39
ACD/BCF (pH 5.5): 38.88
ACD/KOC (pH 5.5): 478.00
ACD/LogD (pH 7.4): 2.36
ACD/BCF (pH 7.4): 36.14
ACD/KOC (pH 7.4): 444.34
Polar Surface Area: 55 Å2
Polarizability: 25.3±0.5 10-24cm3
Surface Tension: 54.6±3.0 dyne/cm
Molar Volume: 178.6±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) =  2.63
    Log Kow (Exper. database match) =  2.58
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  374.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  130.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3E-006  (Modified Grain method)
    Subcooled liquid VP: 3.43E-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):  182.9
       log Kow used: 2.58 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17.911 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.33E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.035E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.58  (exp database)
  Log Kaw used:  -5.021  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.601
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8927
   Biowin2 (Non-Linear Model)     :   0.9642
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7277  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5209  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1003
   Biowin6 (MITI Non-Linear Model):   0.0471
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3181
 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):  0.00457 Pa (3.43E-005 mm Hg)
  Log Koa (Koawin est  ): 7.601
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000656 
       Octanol/air (Koa) model:  9.79E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0231 
       Mackay model           :  0.0499 
       Octanol/air (Koa) model:  0.000783 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  43.0748 E-12 cm3/molecule-sec
      Half-Life =     0.248 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.980 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0365 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1076
      Log Koc:  3.032 

 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 = 1.287 (BCF = 19.35)
       log Kow used: 2.58 (expkow database)

 Volatilization from Water:
    Henry LC:  2.33E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       3840  hours   (160 days)
    Half-Life from Model Lake : 4.201E+004  hours   (1751 days)

 Removal In Wastewater Treatment:
    Total removal:               3.36  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.24  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.245           5.96         1000       
   Water     21.6            900          1000       
   Soil      78              1.8e+003     1000       
   Sediment  0.205           8.1e+003     0          
     Persistence Time: 1.01e+003 hr

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