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Search term: MF = 'C_{9}H_{9}F_{3}O_{3}S'
ChemSpider 2D Image | 3-(Trifluoromethyl)benzyl methanesulfonate | C9H9F3O3S

3-(Trifluoromethyl)benzyl methanesulfonate

  • Molecular FormulaC9H9F3O3S
  • Average mass254.226 Da
  • Monoisotopic mass254.022446 Da
  • ChemSpider ID9293732

More details:

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

3-(Trifluormethyl)benzyl-methansulfonat [German] [ACD/IUPAC Name]
3-(Trifluoromethyl)benzyl methanesulfonate [ACD/IUPAC Name]
Benzenemethanol, 3-(trifluoromethyl)-, methanesulfonate [ACD/Index Name]
Méthanesulfonate de 3-(trifluorométhyl)benzyle [French] [ACD/IUPAC Name]
96258-55-8 [RN]
MFCD25969608

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

Density: 1.4±0.1 g/cm3
Boiling Point: 330.9±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.1±3.0 kJ/mol
Flash Point: 153.9±27.9 °C
Index of Refraction: 1.475
Molar Refractivity: 51.6±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.78
ACD/LogD (pH 5.5): 2.22
ACD/BCF (pH 5.5): 28.82
ACD/KOC (pH 5.5): 385.92
ACD/LogD (pH 7.4): 2.22
ACD/BCF (pH 7.4): 28.82
ACD/KOC (pH 7.4): 385.92
Polar Surface Area: 52 Å2
Polarizability: 20.4±0.5 10-24cm3
Surface Tension: 34.5±3.0 dyne/cm
Molar Volume: 183.2±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) =  2.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  302.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  86.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000437  (Modified Grain method)
    Subcooled liquid VP: 0.0017 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):  428.1
       log Kow used: 2.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  132.36 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.83E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.415E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.01  (KowWin est)
  Log Kaw used:  -3.937  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.947
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1061
   Biowin2 (Non-Linear Model)     :   0.0019
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1244  (months      )
   Biowin4 (Primary Survey Model) :   3.2066  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0145
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3675
 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):  0.227 Pa (0.0017 mm Hg)
  Log Koa (Koawin est  ): 5.947
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.32E-005 
       Octanol/air (Koa) model:  2.17E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000478 
       Mackay model           :  0.00106 
       Octanol/air (Koa) model:  1.74E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.5230 E-12 cm3/molecule-sec
      Half-Life =     7.023 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    84.276 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000768 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3492
      Log Koc:  3.543 

 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 = 0.850 (BCF = 7.077)
       log Kow used: 2.01 (estimated)

 Volatilization from Water:
    Henry LC:  2.83E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      331.5  hours   (13.81 days)
    Half-Life from Model Lake :       3750  hours   (156.3 days)

 Removal In Wastewater Treatment:
    Total removal:               2.41  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.16  percent
    Total to Air:                0.16  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.22            169          1000       
   Water     29.7            1.44e+003    1000       
   Soil      68              2.88e+003    1000       
   Sediment  0.119           1.3e+004     0          
     Persistence Time: 1.09e+003 hr

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