ChemSpider 2D Image | Methyl pentachlorophenyl sulfone | C7H3Cl5O2S

Methyl pentachlorophenyl sulfone

  • Molecular FormulaC7H3Cl5O2S
  • Average mass328.427 Da
  • Monoisotopic mass325.829651 Da
  • ChemSpider ID103065

More details:

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

1,2,3,4,5-Pentachlor-6-(methylsulfonyl)benzol [German] [ACD/IUPAC Name]
1,2,3,4,5-Pentachloro-6-(methylsulfonyl)benzene [ACD/IUPAC Name]
1,2,3,4,5-Pentachloro-6-(méthylsulfonyl)benzène [French] [ACD/IUPAC Name]
67646-65-5 [RN]
Benzene, 1,2,3,4,5-pentachloro-6-(methylsulfonyl)- [ACD/Index Name]
Methyl pentachlorophenyl sulfone
methylsulfonylpentachlorobenzene
Pentachlorophenyl methyl sulfone
1,2,3,4,5-pentachloro-6-mesyl-benzene
1,2,3,4,5-pentachloro-6-methylsulfonylbenzene
More...

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

M5Y2S00LW0 [DBID]
UNII:M5Y2S00LW0 [DBID]
UNII-M5Y2S00LW0 [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: 461.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 69.5±3.0 kJ/mol
Flash Point: 233.1±28.7 °C
Index of Refraction: 1.589
Molar Refractivity: 64.3±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.63
ACD/LogD (pH 5.5): 4.29
ACD/BCF (pH 5.5): 1080.33
ACD/KOC (pH 5.5): 5164.40
ACD/LogD (pH 7.4): 4.29
ACD/BCF (pH 7.4): 1080.33
ACD/KOC (pH 7.4): 5164.40
Polar Surface Area: 43 Å2
Polarizability: 25.5±0.5 10-24cm3
Surface Tension: 50.5±3.0 dyne/cm
Molar Volume: 191.0±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) =  3.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  373.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  140.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.44E-006  (Modified Grain method)
    Subcooled liquid VP: 3.57E-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):  4.885
       log Kow used: 3.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15.711 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.79E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.159E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.79  (KowWin est)
  Log Kaw used:  -4.943  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.733
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3209
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4404  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5472  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2337
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2548
 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):  0.00476 Pa (3.57E-005 mm Hg)
  Log Koa (Koawin est  ): 8.733
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00063 
       Octanol/air (Koa) model:  0.000133 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0223 
       Mackay model           :  0.048 
       Octanol/air (Koa) model:  0.0105 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.0732 E-12 cm3/molecule-sec
      Half-Life =     9.967 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =   119.601 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0351 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1508
      Log Koc:  3.178 

 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 = 2.215 (BCF = 163.9)
       log Kow used: 3.79 (estimated)

 Volatilization from Water:
    Henry LC:  2.79E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       3805  hours   (158.5 days)
    Half-Life from Model Lake : 4.166E+004  hours   (1736 days)

 Removal In Wastewater Treatment:
    Total removal:              21.49  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    21.22  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.247           239          1000       
   Water     5.48            4.32e+003    1000       
   Soil      92.9            8.64e+003    1000       
   Sediment  1.33            3.89e+004    0          
     Persistence Time: 5.87e+003 hr

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