ChemSpider 2D Image | p-Sulfanilylphenol | C12H11NO3S

p-Sulfanilylphenol

  • Molecular FormulaC12H11NO3S
  • Average mass249.286 Da
  • Monoisotopic mass249.045959 Da
  • ChemSpider ID105168

More details:

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

247-378-5 [EINECS]
25963-47-7 [RN]
4-((4-Aminophenyl)sulphonyl)phenol
4-[(4-Aminophenyl)sulfonyl]phenol [ACD/IUPAC Name]
4-[(4-Aminophenyl)sulfonyl]phenol [German] [ACD/IUPAC Name]
4-[(4-Aminophényl)sulfonyl]phénol [French] [ACD/IUPAC Name]
Phenol, 4-((4-aminophenyl)sulfonyl)-
Phenol, 4-[(4-aminophenyl)sulfonyl]- [ACD/Index Name]
Phenol, p-((p-aminophenyl)sulfonyl)-
p-Sulfanilylphenol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS020172 [DBID]
AIDS-020172 [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: 508.5±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.8±3.0 kJ/mol
    Flash Point: 261.3±25.9 °C
    Index of Refraction: 1.654
    Molar Refractivity: 65.4±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 3
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.38
    ACD/LogD (pH 5.5): 1.49
    ACD/BCF (pH 5.5): 7.91
    ACD/KOC (pH 5.5): 150.76
    ACD/LogD (pH 7.4): 0.80
    ACD/BCF (pH 7.4): 1.60
    ACD/KOC (pH 7.4): 30.52
    Polar Surface Area: 89 Å2
    Polarizability: 25.9±0.5 10-24cm3
    Surface Tension: 61.7±3.0 dyne/cm
    Molar Volume: 178.5±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) =  1.21
    Log Kow (Exper. database match) =  1.57
       Exper. Ref:  Altomare,C et al. (1991)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  430.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  180.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.72E-009  (Modified Grain method)
    Subcooled liquid VP: 2.76E-007 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):  4141
       log Kow used: 1.57 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3599.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.17E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.323E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.57  (exp database)
  Log Kaw used:  -12.426  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.996
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5109
   Biowin2 (Non-Linear Model)     :   0.1781
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5697  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4194  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0572
   Biowin6 (MITI Non-Linear Model):   0.0116
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1245
 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):  3.68E-005 Pa (2.76E-007 mm Hg)
  Log Koa (Koawin est  ): 13.996
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0815 
       Octanol/air (Koa) model:  24.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.746 
       Mackay model           :  0.867 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.2797 E-12 cm3/molecule-sec
      Half-Life =     0.353 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.239 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.807 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1272
      Log Koc:  3.105 

 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 = 0.509 (BCF = 3.228)
       log Kow used: 1.57 (expkow database)

 Volatilization from Water:
    Henry LC:  9.17E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.008E+011  hours   (4.2E+009 days)
    Half-Life from Model Lake :   1.1E+012  hours   (4.582E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.00  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.90  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       5.06e-007       8.48         1000       
   Water     31.5            900          1000       
   Soil      68.4            1.8e+003     1000       
   Sediment  0.083           8.1e+003     0          
     Persistence Time: 1.22e+003 hr

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