ChemSpider 2D Image | o-((o-Chlorophenyl)thio)aniline | C12H10ClNS

o-((o-Chlorophenyl)thio)aniline

  • Molecular FormulaC12H10ClNS
  • Average mass235.732 Da
  • Monoisotopic mass235.022247 Da
  • ChemSpider ID2292394

More details:






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

2-[(2-Chlorophenyl)sulfanyl]aniline [ACD/IUPAC Name]
2-[(2-Chlorophényl)sulfanyl]aniline [French] [ACD/IUPAC Name]
2-[(2-Chlorphenyl)sulfanyl]anilin [German] [ACD/IUPAC Name]
Aniline, o-((o-chlorophenyl)thio)-
Benzenamine, 2-[(2-chlorophenyl)thio]- [ACD/Index Name]
o-((o-Chlorophenyl)thio)aniline
2-Amino-2'-chlorodiphenyl sulphide
4726-30-1 [RN]
57280-84-9 [RN]
BX0877000

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 328.4±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.1±3.0 kJ/mol
Flash Point: 152.4±23.7 °C
Index of Refraction: 1.684
Molar Refractivity: 67.9±0.4 cm3
#H bond acceptors: 1
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.70
ACD/LogD (pH 5.5): 3.91
ACD/BCF (pH 5.5): 551.26
ACD/KOC (pH 5.5): 3188.42
ACD/LogD (pH 7.4): 3.91
ACD/BCF (pH 7.4): 552.54
ACD/KOC (pH 7.4): 3195.83
Polar Surface Area: 51 Å2
Polarizability: 26.9±0.5 10-24cm3
Surface Tension: 58.5±5.0 dyne/cm
Molar Volume: 179.0±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) =  4.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  365.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  125.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.72E-006  (Modified Grain method)
    Subcooled liquid VP: 5.74E-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):  10.49
       log Kow used: 4.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18.916 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.22E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.691E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.02  (KowWin est)
  Log Kaw used:  -6.474  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.494
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2191
   Biowin2 (Non-Linear Model)     :   0.0139
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3367  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2339  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0749
   Biowin6 (MITI Non-Linear Model):   0.0085
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6074
 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):  0.00765 Pa (5.74E-005 mm Hg)
  Log Koa (Koawin est  ): 10.494
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000392 
       Octanol/air (Koa) model:  0.00766 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.014 
       Mackay model           :  0.0304 
       Octanol/air (Koa) model:  0.38 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  69.7822 E-12 cm3/molecule-sec
      Half-Life =     0.153 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.839 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0222 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5158
      Log Koc:  3.713 

 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 = 2.394 (BCF = 247.7)
       log Kow used: 4.02 (estimated)

 Volatilization from Water:
    Henry LC:  8.22E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.094E+005  hours   (4557 days)
    Half-Life from Model Lake : 1.193E+006  hours   (4.971E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              30.99  percent
    Total biodegradation:        0.33  percent
    Total sludge adsorption:    30.66  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       0.0428          3.68         1000       
   Water     12.6            900          1000       
   Soil      84.2            1.8e+003     1000       
   Sediment  3.12            8.1e+003     0          
     Persistence Time: 1.57e+003 hr




                    

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