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Search term: MF = 'C_{10}H_{13}FO_{2}S'
ChemSpider 2D Image | 1-[(3-Fluoropropyl)sulfonyl]-4-methylbenzene | C10H13FO2S

1-[(3-Fluoropropyl)sulfonyl]-4-methylbenzene

  • Molecular FormulaC10H13FO2S
  • Average mass216.272 Da
  • Monoisotopic mass216.062027 Da
  • ChemSpider ID19855490

More details:

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

1-[(3-Fluoropropyl)sulfonyl]-4-methylbenzene [ACD/IUPAC Name]
1-[(3-Fluoropropyl)sulfonyl]-4-méthylbenzène [French] [ACD/IUPAC Name]
1-[(3-Fluorpropyl)sulfonyl]-4-methylbenzol [German] [ACD/IUPAC Name]
Benzene, 1-[(3-fluoropropyl)sulfonyl]-4-methyl- [ACD/Index Name]
1-(3-FLUOROPROPANESULFONYL)-4-METHYLBENZENE
1-[(3-Fluoropropyl)sulphonyl]-4-methylbenzene
1031928-89-8 [RN]
3-fluoro-1-[(4-methylphenyl)sulfonyl]propane
4-[(3-Fluoropropyl)sulfonyl]toluene
4-[(3-Fluoropropyl)sulphonyl]toluene
More...

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

Density: 1.2±0.1 g/cm3
Boiling Point: 357.9±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 58.0±3.0 kJ/mol
Flash Point: 170.2±27.9 °C
Index of Refraction: 1.495
Molar Refractivity: 54.2±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.71
ACD/LogD (pH 5.5): 1.68
ACD/BCF (pH 5.5): 11.15
ACD/KOC (pH 5.5): 195.53
ACD/LogD (pH 7.4): 1.68
ACD/BCF (pH 7.4): 11.15
ACD/KOC (pH 7.4): 195.53
Polar Surface Area: 43 Å2
Polarizability: 21.5±0.5 10-24cm3
Surface Tension: 34.6±3.0 dyne/cm
Molar Volume: 185.9±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) =  2.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  313.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  85.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000249  (Modified Grain method)
    Subcooled liquid VP: 0.000954 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):  661.2
       log Kow used: 2.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  317.02 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.83E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.072E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.03  (KowWin est)
  Log Kaw used:  -3.705  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.735
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6993
   Biowin2 (Non-Linear Model)     :   0.6259
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6464  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4672  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3087
   Biowin6 (MITI Non-Linear Model):   0.0036
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1606
 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):  0.127 Pa (0.000954 mm Hg)
  Log Koa (Koawin est  ): 5.735
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.36E-005 
       Octanol/air (Koa) model:  1.33E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000851 
       Mackay model           :  0.00188 
       Octanol/air (Koa) model:  1.07E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.9938 E-12 cm3/molecule-sec
      Half-Life =     0.973 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.675 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00137 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1309
      Log Koc:  3.117 

 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 = 0.865 (BCF = 7.335)
       log Kow used: 2.03 (estimated)

 Volatilization from Water:
    Henry LC:  4.83E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      179.8  hours   (7.49 days)
    Half-Life from Model Lake :       2084  hours   (86.85 days)

 Removal In Wastewater Treatment:
    Total removal:               2.54  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.17  percent
    Total to Air:                0.27  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.15            23.3         1000       
   Water     30.3            900          1000       
   Soil      68.4            1.8e+003     1000       
   Sediment  0.121           8.1e+003     0          
     Persistence Time: 797 hr

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