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Search term: 130922-40-6 (Found by approved synonym)
ChemSpider 2D Image | 2,4-Difluorophenyl methyl sulfide | C7H6F2S

2,4-Difluorophenyl methyl sulfide

  • Molecular FormulaC7H6F2S
  • Average mass160.184 Da
  • Monoisotopic mass160.015823 Da
  • ChemSpider ID2039119

More details:

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

130922-40-6 [RN]
2,4-Difluor-1-(methylsulfanyl)benzol [German] [ACD/IUPAC Name]
2,4-Difluoro-1-(methylsulfanyl)benzene [ACD/IUPAC Name]
2,4-Difluoro-1-(méthylsulfanyl)benzène [French] [ACD/IUPAC Name]
2,4-Difluoro-1-(methylthio)benzene
2,4-Difluorophenyl methyl sulfide
Benzene, 2,4-difluoro-1-(methylthio)- [ACD/Index Name]
(2,4-difluorophenyl)(methyl)sulfane
[130922-40-6] [RN]
2,4-Difluoro thioanisole
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC02511091 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 164.0±30.0 °C at 760 mmHg
    Vapour Pressure: 2.6±0.3 mmHg at 25°C
    Enthalpy of Vaporization: 38.4±3.0 kJ/mol
    Flash Point: 53.0±24.6 °C
    Index of Refraction: 1.521
    Molar Refractivity: 39.6±0.4 cm3
    #H bond acceptors: 0
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 2.80
    ACD/LogD (pH 5.5): 3.03
    ACD/BCF (pH 5.5): 119.18
    ACD/KOC (pH 5.5): 1066.01
    ACD/LogD (pH 7.4): 3.03
    ACD/BCF (pH 7.4): 119.18
    ACD/KOC (pH 7.4): 1066.01
    Polar Surface Area: 25 Å2
    Polarizability: 15.7±0.5 10-24cm3
    Surface Tension: 32.6±5.0 dyne/cm
    Molar Volume: 130.0±5.0 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) =  2.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  178.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -13.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.04  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  189.3
       log Kow used: 2.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  232.75 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.14E-004  atm-m3/mole
   Group Method:   2.03E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.158E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.99  (KowWin est)
  Log Kaw used:  -2.058  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.048
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.9487
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0313  (months      )
   Biowin4 (Primary Survey Model) :   3.6436  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2954
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4702
 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):  126 Pa (0.943 mm Hg)
  Log Koa (Koawin est  ): 5.048
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.39E-008 
       Octanol/air (Koa) model:  2.74E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.62E-007 
       Mackay model           :  1.91E-006 
       Octanol/air (Koa) model:  2.19E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.9398 E-12 cm3/molecule-sec
      Half-Life =     3.638 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    43.660 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.39E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1387
      Log Koc:  3.142 

 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 = 1.606 (BCF = 40.35)
       log Kow used: 2.99 (estimated)

 Volatilization from Water:
    Henry LC:  0.00203 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.657  hours
    Half-Life from Model Lake :      124.2  hours   (5.175 days)

 Removal In Wastewater Treatment:
    Total removal:              47.32  percent
    Total biodegradation:        0.08  percent
    Total sludge adsorption:     4.13  percent
    Total to Air:               43.11  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       9.98            87.3         1000       
   Water     20.9            1.44e+003    1000       
   Soil      68.6            2.88e+003    1000       
   Sediment  0.512           1.3e+004     0          
     Persistence Time: 441 hr

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