ChemSpider 2D Image | (2R)-2-[3,5-Bis(trifluoromethyl)phenyl]oxirane | C10H6F6O

(2R)-2-[3,5-Bis(trifluoromethyl)phenyl]oxirane

  • Molecular FormulaC10H6F6O
  • Average mass256.145 Da
  • Monoisotopic mass256.032288 Da
  • ChemSpider ID9394101

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2R)-2-[3,5-Bis(trifluormethyl)phenyl]oxiran [German] [ACD/IUPAC Name]
(2R)-2-[3,5-Bis(trifluoromethyl)phenyl]oxirane [ACD/IUPAC Name]
(2R)-2-[3,5-Bis(trifluorométhyl)phényl]oxirane [French] [ACD/IUPAC Name]
Oxirane, 2-[3,5-bis(trifluoromethyl)phenyl]-, (2R)- [ACD/Index Name]
850402-24-3 [RN]
MFCD26220478

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

Density: 1.5±0.1 g/cm3
Boiling Point: 165.8±35.0 °C at 760 mmHg
Vapour Pressure: 2.4±0.3 mmHg at 25°C
Enthalpy of Vaporization: 38.6±3.0 kJ/mol
Flash Point: 60.2±21.8 °C
Index of Refraction: 1.429
Molar Refractivity: 45.2±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.03
ACD/LogD (pH 5.5): 3.23
ACD/BCF (pH 5.5): 166.84
ACD/KOC (pH 5.5): 1356.22
ACD/LogD (pH 7.4): 3.23
ACD/BCF (pH 7.4): 166.84
ACD/KOC (pH 7.4): 1356.22
Polar Surface Area: 13 Å2
Polarizability: 17.9±0.5 10-24cm3
Surface Tension: 25.0±3.0 dyne/cm
Molar Volume: 175.5±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) =  3.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  191.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  15.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.555  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  21.78
       log Kow used: 3.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.4787 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.33E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.588E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.51  (KowWin est)
  Log Kaw used:  -1.523  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.033
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.7626
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5985  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9196  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0905
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2056
 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):  67.3 Pa (0.505 mm Hg)
  Log Koa (Koawin est  ): 5.033
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.46E-008 
       Octanol/air (Koa) model:  2.65E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.61E-006 
       Mackay model           :  3.56E-006 
       Octanol/air (Koa) model:  2.12E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.5372 E-12 cm3/molecule-sec
      Half-Life =    19.910 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.59E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2760
      Log Koc:  3.441 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Ka (acid-catalyzed) at 25 deg C :  8.945E+000  L/mol-sec
  Ka Half-Life at pH 7:       8.968  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.006 (BCF = 101.5)
       log Kow used: 3.51 (estimated)

 Volatilization from Water:
    Henry LC:  0.000733 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.912  hours
    Half-Life from Model Lake :        166  hours   (6.915 days)

 Removal In Wastewater Treatment:
    Total removal:              32.83  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:    11.66  percent
    Total to Air:               21.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.09            478          1000       
   Water     5.78            4.32e+003    1000       
   Soil      90.5            8.64e+003    1000       
   Sediment  0.647           3.89e+004    0          
     Persistence Time: 2.03e+003 hr

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