ChemSpider 2D Image | 4-Fluorophenyl methyl sulfoxide | C7H7FOS

4-Fluorophenyl methyl sulfoxide

  • Molecular FormulaC7H7FOS
  • Average mass158.193 Da
  • Monoisotopic mass158.020157 Da
  • ChemSpider ID4481722

More details:

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

1-Fluor-4-(methylsulfinyl)benzol [German] [ACD/IUPAC Name]
1-Fluoro-4-(methylsulfinyl)benzene [ACD/IUPAC Name]
1-Fluoro-4-(méthylsulfinyl)benzène [French] [ACD/IUPAC Name]
1-fluoro-4-methanesulfinylbenzene
4-Fluorophenyl methyl sulfoxide
658-14-0 [RN]
Benzene, 1-fluoro-4-(methylsulfinyl)- [ACD/Index Name]
[658-14-0] [RN]
175911-67-8 [RN]
1-fluoro-4-methylsulfinylbenzene
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 264.9±23.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 48.3±3.0 kJ/mol
    Flash Point: 114.0±22.6 °C
    Index of Refraction: 1.577
    Molar Refractivity: 40.4±0.4 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 0.80
    ACD/LogD (pH 5.5): 1.13
    ACD/BCF (pH 5.5): 4.24
    ACD/KOC (pH 5.5): 97.81
    ACD/LogD (pH 7.4): 1.13
    ACD/BCF (pH 7.4): 4.24
    ACD/KOC (pH 7.4): 97.81
    Polar Surface Area: 36 Å2
    Polarizability: 16.0±0.5 10-24cm3
    Surface Tension: 50.1±5.0 dyne/cm
    Molar Volume: 121.8±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) =  0.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  250.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  33.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0219  (Modified Grain method)
    Subcooled liquid VP: 0.0262 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):  2.019e+004
       log Kow used: 0.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.1309e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.16E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.258E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.63  (KowWin est)
  Log Kaw used:  -6.324  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.954
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1378
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4426  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6330  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2922
   Biowin6 (MITI Non-Linear Model):   0.0040
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3748
 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):  3.49 Pa (0.0262 mm Hg)
  Log Koa (Koawin est  ): 6.954
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.59E-007 
       Octanol/air (Koa) model:  2.21E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.1E-005 
       Mackay model           :  6.87E-005 
       Octanol/air (Koa) model:  0.000177 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  61.5830 E-12 cm3/molecule-sec
      Half-Life =     0.174 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.084 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.99E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  166.6
      Log Koc:  2.222 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.63 (estimated)

 Volatilization from Water:
    Henry LC:  1.16E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.348E+004  hours   (2645 days)
    Half-Life from Model Lake : 6.926E+005  hours   (2.886E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.107           4.17         1000       
   Water     46.3            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0926          8.1e+003     0          
     Persistence Time: 823 hr

    Click to predict properties on the Chemicalize site


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