ChemSpider 2D Image | Benzene, (((2-chloro-1,1,2-trifluoroethyl)thio)methyl)- | C9H8ClF3S

Benzene, (((2-chloro-1,1,2-trifluoroethyl)thio)methyl)-

  • Molecular FormulaC9H8ClF3S
  • Average mass240.673 Da
  • Monoisotopic mass239.998734 Da
  • ChemSpider ID118242

More details:






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

{[(2-Chlor-1,1,2-trifluorethyl)sulfanyl]methyl}benzol [German] [ACD/IUPAC Name]
{[(2-Chloro-1,1,2-trifluoroethyl)sulfanyl]methyl}benzene [ACD/IUPAC Name]
{[(2-Chloro-1,1,2-trifluoroéthyl)sulfanyl]méthyl}benzène [French] [ACD/IUPAC Name]
Benzene, (((2-chloro-1,1,2-trifluoroethyl)thio)methyl)-
Benzene, [[(2-chloro-1,1,2-trifluoroethyl)thio]methyl]- [ACD/Index Name]
(2-CHLORO-1,1,2-TRIFLUOROETHYL)THIOMETHYL]BENZENE
[(2-Chloro-1,1,2-trifluoroethyl)thiomethyl]benzene
4-[(2-CHLORO-1,1,2-TRIFLUOROETHYL)THIO]METHYLBENZENE
82789-49-9 [RN]
Bctfes
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 249.0±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 46.7±3.0 kJ/mol
Flash Point: 104.4±25.9 °C
Index of Refraction: 1.506
Molar Refractivity: 53.7±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.27
ACD/LogD (pH 5.5): 4.32
ACD/BCF (pH 5.5): 1131.36
ACD/KOC (pH 5.5): 5337.85
ACD/LogD (pH 7.4): 4.32
ACD/BCF (pH 7.4): 1131.36
ACD/KOC (pH 7.4): 5337.85
Polar Surface Area: 25 Å2
Polarizability: 21.3±0.5 10-24cm3
Surface Tension: 33.1±3.0 dyne/cm
Molar Volume: 180.9±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) =  4.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  242.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  12.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0413  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  6.077
       log Kow used: 4.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.7147 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.34E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.152E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.26  (KowWin est)
  Log Kaw used:  -2.019  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.279
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4657
   Biowin2 (Non-Linear Model)     :   0.1010
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3040  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2513  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0517
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0550
 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):  5.29 Pa (0.0397 mm Hg)
  Log Koa (Koawin est  ): 6.279
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.67E-007 
       Octanol/air (Koa) model:  4.67E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.05E-005 
       Mackay model           :  4.53E-005 
       Octanol/air (Koa) model:  3.73E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.8315 E-12 cm3/molecule-sec
      Half-Life =     0.773 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.280 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.29E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.234E+004
      Log Koc:  4.091 

 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 = 2.583 (BCF = 383.2)
       log Kow used: 4.26 (estimated)

 Volatilization from Water:
    Henry LC:  0.000234 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      5.465  hours
    Half-Life from Model Lake :      189.7  hours   (7.904 days)

 Removal In Wastewater Treatment:
    Total removal:              47.35  percent
    Total biodegradation:        0.40  percent
    Total sludge adsorption:    41.31  percent
    Total to Air:                5.64  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.973           18.6         1000       
   Water     10.9            900          1000       
   Soil      83.4            1.8e+003     1000       
   Sediment  4.72            8.1e+003     0          
     Persistence Time: 1.02e+003 hr




                    

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