ChemSpider 2D Image | (Pentachlorophenyl)methanethiol | C7H3Cl5S

(Pentachlorophenyl)methanethiol

  • Molecular FormulaC7H3Cl5S
  • Average mass296.429 Da
  • Monoisotopic mass293.839813 Da
  • ChemSpider ID267537

More details:

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

(Pentachlorophenyl)methanethiol [ACD/IUPAC Name]
(Pentachlorophényl)méthanethiol [French] [ACD/IUPAC Name]
(Pentachlorphenyl)methanthiol [German] [ACD/IUPAC Name]
Benzenemethanethiol, 2,3,4,5,6-pentachloro- [ACD/Index Name]
7139-86-8 [RN]
7139-87-9 [RN]

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

NSC190385 [DBID]
NSC202740 [DBID]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 355.6±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 57.7±3.0 kJ/mol
Flash Point: 146.4±25.9 °C
Index of Refraction: 1.626
Molar Refractivity: 63.5±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 5.12
ACD/LogD (pH 5.5): 5.54
ACD/BCF (pH 5.5): 9623.25
ACD/KOC (pH 5.5): 24704.74
ACD/LogD (pH 7.4): 5.53
ACD/BCF (pH 7.4): 9208.48
ACD/KOC (pH 7.4): 23639.96
Polar Surface Area: 39 Å2
Polarizability: 25.2±0.5 10-24cm3
Surface Tension: 49.1±3.0 dyne/cm
Molar Volume: 179.5±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) =  5.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  331.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  102.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.46E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000368 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):  0.1724
       log Kow used: 5.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.13127 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.71E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.462E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.71  (KowWin est)
  Log Kaw used:  -2.715  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.425
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3057
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5111  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5934  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1946
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1826
 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):  0.0491 Pa (0.000368 mm Hg)
  Log Koa (Koawin est  ): 8.425
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.11E-005 
       Octanol/air (Koa) model:  6.53E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0022 
       Mackay model           :  0.00487 
       Octanol/air (Koa) model:  0.0052 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  39.8557 E-12 cm3/molecule-sec
      Half-Life =     0.268 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.220 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00354 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6530
      Log Koc:  3.815 

 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 = 3.694 (BCF = 4943)
       log Kow used: 5.71 (estimated)

 Volatilization from Water:
    Henry LC:  4.71E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      23.16  hours
    Half-Life from Model Lake :        397  hours   (16.54 days)

 Removal In Wastewater Treatment:
    Total removal:              90.44  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.58  percent
    Total to Air:                0.10  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0436          6.44         1000       
   Water     2.05            4.32e+003    1000       
   Soil      56.5            8.64e+003    1000       
   Sediment  41.4            3.89e+004    0          
     Persistence Time: 7.35e+003 hr

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