ChemSpider 2D Image | 5-Amino-2-[(4-chlorophenyl)sulfanyl]benzoic acid | C13H10ClNO2S

5-Amino-2-[(4-chlorophenyl)sulfanyl]benzoic acid

  • Molecular FormulaC13H10ClNO2S
  • Average mass279.742 Da
  • Monoisotopic mass279.012085 Da
  • ChemSpider ID4459017

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

5-Amino-2-[(4-chlorophenyl)sulfanyl]benzoic acid [ACD/IUPAC Name]
5-Amino-2-[(4-chlorphenyl)sulfanyl]benzoesäure [German] [ACD/IUPAC Name]
Acide 5-amino-2-[(4-chlorophényl)sulfanyl]benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 5-amino-2-[(4-chlorophenyl)thio]- [ACD/Index Name]
5-Amino-2-((4-chlorophenyl)thio)benzoic acid
5-amino-2-(4-chlorophenyl)sulfanylbenzoic acid
5-amino-2-(4-chlorophenylthio)benzoic acid
5-amino-2-[(4-chlorophenyl)thio]benzoic acid
78160-08-4 [RN]
benzoic acid, 5-amino-2-[(4-chlorophenyl)thio]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A3866/0164247 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.5±0.1 g/cm3
    Boiling Point: 501.3±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.1±3.0 kJ/mol
    Flash Point: 257.0±30.1 °C
    Index of Refraction: 1.713
    Molar Refractivity: 74.2±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 3
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.19
    ACD/LogD (pH 5.5): 1.99
    ACD/BCF (pH 5.5): 6.89
    ACD/KOC (pH 5.5): 41.13
    ACD/LogD (pH 7.4): 0.79
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 2.60
    Polar Surface Area: 89 Å2
    Polarizability: 29.4±0.5 10-24cm3
    Surface Tension: 74.1±5.0 dyne/cm
    Molar Volume: 189.3±5.0 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) =  3.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  447.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  188.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.11E-008  (Modified Grain method)
    Subcooled liquid VP: 5.63E-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):  14.74
       log Kow used: 3.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  20.366 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.65E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.772E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.56  (KowWin est)
  Log Kaw used:  -11.171  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.731
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3751
   Biowin2 (Non-Linear Model)     :   0.0784
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3273  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1782  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1629
   Biowin6 (MITI Non-Linear Model):   0.0239
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2464
 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):  7.51E-005 Pa (5.63E-007 mm Hg)
  Log Koa (Koawin est  ): 14.731
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.04 
       Octanol/air (Koa) model:  132 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.591 
       Mackay model           :  0.762 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.2263 E-12 cm3/molecule-sec
      Half-Life =     0.481 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.775 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.676 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  442.6
      Log Koc:  2.646 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 3.56 (estimated)

 Volatilization from Water:
    Henry LC:  1.65E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.935E+009  hours   (2.473E+008 days)
    Half-Life from Model Lake : 6.474E+010  hours   (2.698E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              14.47  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    14.27  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       3.63e-006       11.5         1000       
   Water     11.5            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.962           8.1e+003     0          
     Persistence Time: 1.85e+003 hr

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