ChemSpider 2D Image | {[(Difluoromethyl)sulfanyl]methyl}benzene | C8H8F2S

{[(Difluoromethyl)sulfanyl]methyl}benzene

  • Molecular FormulaC8H8F2S
  • Average mass174.211 Da
  • Monoisotopic mass174.031479 Da
  • ChemSpider ID9732146

More details:

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

{[(Difluormethyl)sulfanyl]methyl}benzol [German] [ACD/IUPAC Name]
{[(Difluoromethyl)sulfanyl]methyl}benzene [ACD/IUPAC Name]
{[(Difluorométhyl)sulfanyl]méthyl}benzène [French] [ACD/IUPAC Name]
Benzene, [[(difluoromethyl)thio]methyl]- [ACD/Index Name]
([(DIFLUOROMETHYL)SULFANYL]METHYL)BENZENE
{[(difluoromethyl)thio]methyl}benzene
68965-44-6 [RN]
Benzyl difluoromethyl sulfide
benzyl-difluoromethyl sulfide
Benzyldifluoromethyl Sulfide
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 202.7±30.0 °C at 760 mmHg
Vapour Pressure: 0.4±0.4 mmHg at 25°C
Enthalpy of Vaporization: 42.1±3.0 kJ/mol
Flash Point: 76.4±24.6 °C
Index of Refraction: 1.510
Molar Refractivity: 44.1±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.17
ACD/LogD (pH 5.5): 3.04
ACD/BCF (pH 5.5): 119.93
ACD/KOC (pH 5.5): 1070.77
ACD/LogD (pH 7.4): 3.04
ACD/BCF (pH 7.4): 119.93
ACD/KOC (pH 7.4): 1070.77
Polar Surface Area: 25 Å2
Polarizability: 17.5±0.5 10-24cm3
Surface Tension: 32.0±3.0 dyne/cm
Molar Volume: 147.5±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) =  2.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  200.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -21.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.361  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  165.9
       log Kow used: 2.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  61.69 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.51E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.988E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.98  (KowWin est)
  Log Kaw used:  -1.989  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.969
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7927
   Biowin2 (Non-Linear Model)     :   0.9117
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8362  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6013  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1633
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4039
 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):  44 Pa (0.33 mm Hg)
  Log Koa (Koawin est  ): 4.969
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.82E-008 
       Octanol/air (Koa) model:  2.29E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.46E-006 
       Mackay model           :  5.45E-006 
       Octanol/air (Koa) model:  1.83E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.9640 E-12 cm3/molecule-sec
      Half-Life =     0.766 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.192 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 3.96E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2723
      Log Koc:  3.435 

 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 = 1.598 (BCF = 39.65)
       log Kow used: 2.98 (estimated)

 Volatilization from Water:
    Henry LC:  0.000251 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      4.426  hours
    Half-Life from Model Lake :        159  hours   (6.623 days)

 Removal In Wastewater Treatment:
    Total removal:              15.37  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     5.08  percent
    Total to Air:               10.18  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.47            18.4         1000       
   Water     20.7            360          1000       
   Soil      76.5            720          1000       
   Sediment  0.333           3.24e+003    0          
     Persistence Time: 397 hr

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