ChemSpider 2D Image | DC1050000 | C6H5ClS

DC1050000

  • Molecular FormulaC6H5ClS
  • Average mass144.622 Da
  • Monoisotopic mass143.980042 Da
  • ChemSpider ID7527

More details:

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

106-54-7 [RN]
203-408-9 [EINECS]
4-Chlorbenzolthiol [German] [ACD/IUPAC Name]
4-chlorobenzene-1-thiol
4-Chlorobenzenethiol [ACD/IUPAC Name]
4-Chlorobenzènethiol [French] [ACD/IUPAC Name]
4-Chlorophenyl mercaptan
4-Chlorothiophenol
Benzenethiol, 4-chloro- [ACD/Index Name]
DC1050000
More...

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

1O71UA6O72 [DBID]
125237_ALDRICH [DBID]
AI3-18024 [DBID]
BRN 0605971 [DBID]
NSC 18714 [DBID]
NSC18714 [DBID]
NSC203280 [DBID]
NSC229564 [DBID]
UNII:1O71UA6O72 [DBID]
UNII-1O71UA6O72 [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: 206.8±13.0 °C at 760 mmHg
Vapour Pressure: 0.3±0.4 mmHg at 25°C
Enthalpy of Vaporization: 42.5±3.0 kJ/mol
Flash Point: 78.6±19.2 °C
Index of Refraction: 1.606
Molar Refractivity: 39.3±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.36
ACD/LogD (pH 5.5): 2.81
ACD/BCF (pH 5.5): 76.04
ACD/KOC (pH 5.5): 726.65
ACD/LogD (pH 7.4): 1.60
ACD/BCF (pH 7.4): 4.73
ACD/KOC (pH 7.4): 45.19
Polar Surface Area: 39 Å2
Polarizability: 15.6±0.5 10-24cm3
Surface Tension: 42.8±3.0 dyne/cm
Molar Volume: 114.0±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) =  3.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  208.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -1.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.113  (Modified Grain method)
    MP  (exp database):  61 deg C
    BP  (exp database):  206 deg C
    Subcooled liquid VP: 0.245 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):  114.7
       log Kow used: 3.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  60.006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.87E-004  atm-m3/mole
   Group Method:   2.87E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.875E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.33  (KowWin est)
  Log Kaw used:  -1.801  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.131
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4963
   Biowin2 (Non-Linear Model)     :   0.2572
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6730  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4737  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3209
   Biowin6 (MITI Non-Linear Model):   0.1997
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0521
 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):  32.7 Pa (0.245 mm Hg)
  Log Koa (Koawin est  ): 5.131
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.18E-008 
       Octanol/air (Koa) model:  3.32E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.32E-006 
       Mackay model           :  7.35E-006 
       Octanol/air (Koa) model:  2.66E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.3048 E-12 cm3/molecule-sec
      Half-Life =     3.237 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    38.838 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.33E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  434
      Log Koc:  2.638 

 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 = 1.864 (BCF = 73.13)
       log Kow used: 3.33 (estimated)

 Volatilization from Water:
    Henry LC:  0.000287 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       3.68  hours
    Half-Life from Model Lake :        141  hours   (5.874 days)

 Removal In Wastewater Treatment:
    Total removal:              19.94  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     9.00  percent
    Total to Air:               10.81  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.11            77.7         1000       
   Water     12.7            900          1000       
   Soil      83.6            1.8e+003     1000       
   Sediment  0.615           8.1e+003     0          
     Persistence Time: 880 hr

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