ChemSpider 2D Image | Methyl 2,3,5-trichlorophenyl sulfone | C7H5Cl3O2S

Methyl 2,3,5-trichlorophenyl sulfone

  • Molecular FormulaC7H5Cl3O2S
  • Average mass259.537 Da
  • Monoisotopic mass257.907593 Da
  • ChemSpider ID113940

More details:

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

1,2,5-Trichlor-3-(methylsulfonyl)benzol [German] [ACD/IUPAC Name]
1,2,5-Trichloro-3-(methylsulfonyl)benzene [ACD/IUPAC Name]
1,2,5-Trichloro-3-(méthylsulfonyl)benzène [French] [ACD/IUPAC Name]
Benzene, 1,2,5-trichloro-3-(methylsulfonyl)- [ACD/Index Name]
Methyl 2,3,5-trichlorophenyl sulfone
104380-10-1 [RN]
2,3,5-Tpms
2,3,5-trichlorophenyl methyl sulfone

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

Density: 1.6±0.1 g/cm3
Boiling Point: 412.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.0±3.0 kJ/mol
Flash Point: 203.5±28.7 °C
Index of Refraction: 1.568
Molar Refractivity: 54.7±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.86
ACD/LogD (pH 5.5): 3.17
ACD/BCF (pH 5.5): 151.35
ACD/KOC (pH 5.5): 1264.88
ACD/LogD (pH 7.4): 3.17
ACD/BCF (pH 7.4): 151.35
ACD/KOC (pH 7.4): 1264.88
Polar Surface Area: 43 Å2
Polarizability: 21.7±0.5 10-24cm3
Surface Tension: 45.9±3.0 dyne/cm
Molar Volume: 167.1±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) =  2.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  336.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  111.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.94E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000282 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):  154.5
       log Kow used: 2.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  300.43 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.07E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.709E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.50  (KowWin est)
  Log Kaw used:  -4.683  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.183
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0767
   Biowin2 (Non-Linear Model)     :   0.0012
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0058  (months      )
   Biowin4 (Primary Survey Model) :   2.9773  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0246
   Biowin6 (MITI Non-Linear Model):   0.0047
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6412
 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):  0.0376 Pa (0.000282 mm Hg)
  Log Koa (Koawin est  ): 7.183
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.98E-005 
       Octanol/air (Koa) model:  3.74E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00287 
       Mackay model           :  0.00634 
       Octanol/air (Koa) model:  0.000299 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.1210 E-12 cm3/molecule-sec
      Half-Life =     9.541 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =   114.494 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00461 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  529.4
      Log Koc:  2.724 

 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 = 1.222 (BCF = 16.68)
       log Kow used: 2.50 (estimated)

 Volatilization from Water:
    Henry LC:  5.07E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1862  hours   (77.59 days)
    Half-Life from Model Lake : 2.045E+004  hours   (852 days)

 Removal In Wastewater Treatment:
    Total removal:               3.12  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.99  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.16            229          1000       
   Water     18.6            1.44e+003    1000       
   Soil      80.1            2.88e+003    1000       
   Sediment  0.16            1.3e+004     0          
     Persistence Time: 1.61e+003 hr

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