ChemSpider 2D Image | 4-(Trifluoromethyl)phenyl methanesulfonate | C8H7F3O3S

4-(Trifluoromethyl)phenyl methanesulfonate

  • Molecular FormulaC8H7F3O3S
  • Average mass240.200 Da
  • Monoisotopic mass240.006805 Da
  • ChemSpider ID13410285

More details:

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

4-(Trifluormethyl)phenyl-methansulfonat [German] [ACD/IUPAC Name]
4-(Trifluoromethyl)phenyl methanesulfonate [ACD/IUPAC Name]
Méthanesulfonate de 4-(trifluorométhyl)phényle [French] [ACD/IUPAC Name]
Phenol, 4-(trifluoromethyl)-, methanesulfonate [ACD/Index Name]
37903-93-8 [RN]
MFCD16036345
Phenol,4-(trifluoromethyl)-,1-methanesulfonate

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

Density: 1.4±0.0 g/cm3
Boiling Point: 292.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.0 mmHg at 25°C
Enthalpy of Vaporization: 51.0±0.0 kJ/mol
Flash Point: 130.4±0.0 °C
Index of Refraction: 1.470
Molar Refractivity: 46.9±0.0 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.22
ACD/LogD (pH 5.5): 2.22
ACD/BCF (pH 5.5): 28.74
ACD/KOC (pH 5.5): 385.14
ACD/LogD (pH 7.4): 2.22
ACD/BCF (pH 7.4): 28.74
ACD/KOC (pH 7.4): 385.14
Polar Surface Area: 52 Å2
Polarizability: 18.6±0.0 10-24cm3
Surface Tension: 33.6±0.0 dyne/cm
Molar Volume: 168.0±0.0 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) =  2.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  287.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  76.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00121  (Modified Grain method)
    Subcooled liquid VP: 0.00376 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):  284.2
       log Kow used: 2.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  36.098 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.30E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.346E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.31  (KowWin est)
  Log Kaw used:  -3.275  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.585
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1128
   Biowin2 (Non-Linear Model)     :   0.0023
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1554  (months      )
   Biowin4 (Primary Survey Model) :   3.2268  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0830
   Biowin6 (MITI Non-Linear Model):   0.0000
 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):  0.501 Pa (0.00376 mm Hg)
  Log Koa (Koawin est  ): 5.585
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.98E-006 
       Octanol/air (Koa) model:  9.44E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000216 
       Mackay model           :  0.000478 
       Octanol/air (Koa) model:  7.55E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.4584 E-12 cm3/molecule-sec
      Half-Life =     2.399 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.789 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000347 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1893
      Log Koc:  3.277 

 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 = 1.080 (BCF = 12.03)
       log Kow used: 2.31 (estimated)

 Volatilization from Water:
    Henry LC:  1.3E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      71.38  hours   (2.974 days)
    Half-Life from Model Lake :      908.7  hours   (37.86 days)

 Removal In Wastewater Treatment:
    Total removal:               3.36  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.54  percent
    Total to Air:                0.72  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.55            57.6         1000       
   Water     23.6            1.44e+003    1000       
   Soil      74.7            2.88e+003    1000       
   Sediment  0.145           1.3e+004     0          
     Persistence Time: 1.15e+003 hr

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