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Search term: 175201-83-9 (Found by synonym)
ChemSpider 2D Image | 2-({2-[(4-chlorophenyl)sulfonyl]ethyl}thio)aniline | C14H14ClNO2S2

2-({2-[(4-chlorophenyl)sulfonyl]ethyl}thio)aniline

  • Molecular FormulaC14H14ClNO2S2
  • Average mass327.849 Da
  • Monoisotopic mass327.015442 Da
  • ChemSpider ID2058840

More details:

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

2-({2-[(4-Chlorophenyl)sulfonyl]ethyl}sulfanyl)aniline [ACD/IUPAC Name]
2-({2-[(4-Chlorophényl)sulfonyl]éthyl}sulfanyl)aniline [French] [ACD/IUPAC Name]
2-({2-[(4-chlorophenyl)sulfonyl]ethyl}thio)aniline
2-({2-[(4-Chlorphenyl)sulfonyl]ethyl}sulfanyl)anilin [German] [ACD/IUPAC Name]
Benzenamine, 2-[[2-[(4-chlorophenyl)sulfonyl]ethyl]thio]- [ACD/Index Name]
[175201-83-9] [RN]
175201-83-9 [RN]
2-((2-((4-Chlorophenyl)sulfonyl)ethyl)thio)aniline
2-([2-[(4-CHLOROPHENYL)SULFONYL]ETHYL]THIO)ANILINE
2-({2-[(4-chlorophenyl)sulphonyl]ethyl}thio)aniline
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Maybridge1_004552 [DBID]
ZINC00096214 [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: 527.0±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.1±3.0 kJ/mol
    Flash Point: 272.5±30.1 °C
    Index of Refraction: 1.667
    Molar Refractivity: 86.0±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.19
    ACD/LogD (pH 5.5): 2.65
    ACD/BCF (pH 5.5): 61.21
    ACD/KOC (pH 5.5): 660.84
    ACD/LogD (pH 7.4): 2.66
    ACD/BCF (pH 7.4): 61.47
    ACD/KOC (pH 7.4): 663.62
    Polar Surface Area: 94 Å2
    Polarizability: 34.1±0.5 10-24cm3
    Surface Tension: 64.5±5.0 dyne/cm
    Molar Volume: 231.1±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) =  2.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  470.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  198.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.22E-009  (Modified Grain method)
    Subcooled liquid VP: 1.51E-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):  56.69
       log Kow used: 2.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  43.435 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.25E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.689E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.54  (KowWin est)
  Log Kaw used:  -10.422  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.962
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1753
   Biowin2 (Non-Linear Model)     :   0.0038
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1331  (months      )
   Biowin4 (Primary Survey Model) :   3.1010  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2501
   Biowin6 (MITI Non-Linear Model):   0.0014
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5555
 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):  2.01E-005 Pa (1.51E-007 mm Hg)
  Log Koa (Koawin est  ): 12.962
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.149 
       Octanol/air (Koa) model:  2.25 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.843 
       Mackay model           :  0.923 
       Octanol/air (Koa) model:  0.994 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  84.3268 E-12 cm3/molecule-sec
      Half-Life =     0.127 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.522 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.883 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7886
      Log Koc:  3.897 

 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 = 1.258 (BCF = 18.11)
       log Kow used: 2.54 (estimated)

 Volatilization from Water:
    Henry LC:  9.25E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.146E+009  hours   (4.775E+007 days)
    Half-Life from Model Lake :  1.25E+010  hours   (5.209E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               3.21  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.11  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       4.59e-005       3.04         1000       
   Water     14.2            1.44e+003    1000       
   Soil      85.7            2.88e+003    1000       
   Sediment  0.131           1.3e+004     0          
     Persistence Time: 2.4e+003 hr

    Click to predict properties on the Chemicalize site


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