ChemSpider 2D Image | 4-(Phenylsulfonyl)aniline | C12H11NO2S

4-(Phenylsulfonyl)aniline

  • Molecular FormulaC12H11NO2S
  • Average mass233.286 Da
  • Monoisotopic mass233.051056 Da
  • ChemSpider ID450768

More details:

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

4-(Phenylsulfonyl)anilin [German] [ACD/IUPAC Name]
4-(Phenylsulfonyl)aniline [ACD/IUPAC Name]
4-(Phénylsulfonyl)aniline [French] [ACD/IUPAC Name]
7019-01-4 [RN]
Benzenamine, 4-(phenylsulfonyl)- [ACD/Index Name]
[4-(phenylsulfonyl)phenyl]amine
[7019-01-4] [RN]
20611-21-6 [RN]
4-(benzenesulfonyl)aniline
4-(phenylsulfonyl)aniline（ws201408）
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

7019/1/4 0:00:00 [DBID]
AIDS195905 [DBID]
AIDS-195905 [DBID]
CCRIS 4693 [DBID]
ZINC00189374 [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: 445.3±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.3±3.0 kJ/mol
Flash Point: 223.1±24.0 °C
Index of Refraction: 1.628
Molar Refractivity: 63.9±0.4 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.67
ACD/LogD (pH 5.5): 1.82
ACD/BCF (pH 5.5): 14.27
ACD/KOC (pH 5.5): 233.27
ACD/LogD (pH 7.4): 1.82
ACD/BCF (pH 7.4): 14.27
ACD/KOC (pH 7.4): 233.28
Polar Surface Area: 69 Å2
Polarizability: 25.3±0.5 10-24cm3
Surface Tension: 52.6±3.0 dyne/cm
Molar Volume: 180.1±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) =  1.69
    Log Kow (Exper. database match) =  1.76
       Exper. Ref:  Altomare,C et al. (1991)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  395.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  143.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.72E-007  (Modified Grain method)
    Subcooled liquid VP: 1.07E-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):  917.3
       log Kow used: 1.76 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  118.5 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aromatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.81E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.249E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.76  (exp database)
  Log Kaw used:  -8.443  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.203
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5308
   Biowin2 (Non-Linear Model)     :   0.3985
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5707  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4077  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0656
   Biowin6 (MITI Non-Linear Model):   0.0127
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0824
 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):  0.00143 Pa (1.07E-005 mm Hg)
  Log Koa (Koawin est  ): 10.203
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0021 
       Octanol/air (Koa) model:  0.00392 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0706 
       Mackay model           :  0.144 
       Octanol/air (Koa) model:  0.239 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.4313 E-12 cm3/molecule-sec
      Half-Life =     0.456 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.478 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.107 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  785.7
      Log Koc:  2.895 

 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 = 0.655 (BCF = 4.521)
       log Kow used: 1.76 (expkow database)

 Volatilization from Water:
    Henry LC:  8.81E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.015E+007  hours   (4.229E+005 days)
    Half-Life from Model Lake : 1.107E+008  hours   (4.614E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.08  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.98  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       0.001           11           1000       
   Water     27.7            900          1000       
   Soil      72.2            1.8e+003     1000       
   Sediment  0.0839          8.1e+003     0          
     Persistence Time: 1.3e+003 hr

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