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Search term: MF = 'C_{6}HCl_{5}S'
ChemSpider 2D Image | Pentachlorothiophenol | C6HCl5S

Pentachlorothiophenol

  • Molecular FormulaC6HCl5S
  • Average mass282.402 Da
  • Monoisotopic mass279.824158 Da
  • ChemSpider ID8301

More details:

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

133-49-3 [RN]
205-107-8 [EINECS]
Benzenethiol, 2,3,4,5,6-pentachloro- [ACD/Index Name]
MFCD00059146 [MDL number]
Pentachlorbenzolthiol [German] [ACD/IUPAC Name]
pentachlorobenzene-1-thiol
Pentachlorobenzenethiol [ACD/IUPAC Name]
Pentachlorobenzènethiol [French] [ACD/IUPAC Name]
Pentachlorothiophenol
[133-49-3] [RN]
More...

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

AI3-23118 [DBID]
AIDS166723 [DBID]
AIDS-166723 [DBID]
BRN 1108638 [DBID]
HSDB 6124 [DBID]
MET690B_SUPELCO [DBID]
NSC 5578 [DBID]
NSC5578 [DBID]
USAF B-51 [DBID]
ZINC03875877 [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: 351.3±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.2±3.0 kJ/mol
Flash Point: 144.6±25.9 °C
Index of Refraction: 1.648
Molar Refractivity: 58.9±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 5.43
ACD/LogD (pH 5.5): 3.24
ACD/BCF (pH 5.5): 47.77
ACD/KOC (pH 5.5): 123.03
ACD/LogD (pH 7.4): 2.42
ACD/BCF (pH 7.4): 7.26
ACD/KOC (pH 7.4): 18.70
Polar Surface Area: 39 Å2
Polarizability: 23.4±0.5 10-24cm3
Surface Tension: 52.3±3.0 dyne/cm
Molar Volume: 161.8±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) =  5.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  315.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  92.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.07E-006  (Modified Grain method)
    MP  (exp database):  231.5 deg C
    Subcooled liquid VP: 0.000844 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):  0.1398
       log Kow used: 5.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.2001 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.17E-004  atm-m3/mole
   Group Method:   1.51E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.348E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.91  (KowWin est)
  Log Kaw used:  -2.320  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.230
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2990
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5421  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6136  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0971
   Biowin6 (MITI Non-Linear Model):   0.0012
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1753
 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):  0.113 Pa (0.000844 mm Hg)
  Log Koa (Koawin est  ): 8.230
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.67E-005 
       Octanol/air (Koa) model:  4.17E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000962 
       Mackay model           :  0.00213 
       Octanol/air (Koa) model:  0.00332 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.1394 E-12 cm3/molecule-sec
      Half-Life =    76.722 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00155 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3380
      Log Koc:  3.529 

 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 = 3.849 (BCF = 7066)
       log Kow used: 5.91 (estimated)

 Volatilization from Water:
    Henry LC:  0.000151 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      8.231  hours
    Half-Life from Model Lake :      230.7  hours   (9.612 days)

 Removal In Wastewater Treatment:
    Total removal:              91.76  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.82  percent
    Total to Air:                0.18  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.425           1.84e+003    1000       
   Water     1.5             4.32e+003    1000       
   Soil      56.1            8.64e+003    1000       
   Sediment  42              3.89e+004    0          
     Persistence Time: 8.17e+003 hr

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