ChemSpider 2D Image | 2-Oxocyclohexyl (2E)-3-[4-(trifluoromethyl)phenyl]acrylate | C16H15F3O3

2-Oxocyclohexyl (2E)-3-[4-(trifluoromethyl)phenyl]acrylate

  • Molecular FormulaC16H15F3O3
  • Average mass312.284 Da
  • Monoisotopic mass312.097321 Da
  • ChemSpider ID10926526

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-3-[4-(Trifluorométhyl)phényl]acrylate de 2-oxocyclohexyle [French] [ACD/IUPAC Name]
2-Oxocyclohexyl (2E)-3-[4-(trifluoromethyl)phenyl]acrylate [ACD/IUPAC Name]
2-Oxocyclohexyl-(2E)-3-[4-(trifluormethyl)phenyl]acrylat [German] [ACD/IUPAC Name]
2-Propenoic acid, 3-[4-(trifluoromethyl)phenyl]-, 2-oxocyclohexyl ester, (2E)- [ACD/Index Name]
2-OXOCYCLOHEXYL (2E)-3-[4-(TRIFLUOROMETHYL)PHENYL]PROP-2-ENOATE

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

Density: 1.3±0.1 g/cm3
Boiling Point: 392.0±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.2±3.0 kJ/mol
Flash Point: 184.3±22.8 °C
Index of Refraction: 1.511
Molar Refractivity: 73.2±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.25
ACD/LogD (pH 5.5): 3.15
ACD/BCF (pH 5.5): 146.07
ACD/KOC (pH 5.5): 1233.12
ACD/LogD (pH 7.4): 3.15
ACD/BCF (pH 7.4): 146.07
ACD/KOC (pH 7.4): 1233.12
Polar Surface Area: 43 Å2
Polarizability: 29.0±0.5 10-24cm3
Surface Tension: 39.4±5.0 dyne/cm
Molar Volume: 244.6±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) =  4.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  361.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  116.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.61E-006  (Modified Grain method)
    Subcooled liquid VP: 6.85E-005 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):  3.69
       log Kow used: 4.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.0166 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.77E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.588E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.04  (KowWin est)
  Log Kaw used:  -5.140  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.180
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2595
   Biowin2 (Non-Linear Model)     :   0.0302
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1138  (months      )
   Biowin4 (Primary Survey Model) :   3.3295  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4333
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3533
 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):  0.00913 Pa (6.85E-005 mm Hg)
  Log Koa (Koawin est  ): 9.180
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000328 
       Octanol/air (Koa) model:  0.000372 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0117 
       Mackay model           :  0.0256 
       Octanol/air (Koa) model:  0.0289 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  34.2074 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  36.8674 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    3.752 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    3.481 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.050000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.091 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.0187 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3758
      Log Koc:  3.575 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.718E-003  L/mol-sec
  Kb Half-Life at pH 8:       8.082  years  
  Kb Half-Life at pH 7:      80.815  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.411 (BCF = 257.5)
       log Kow used: 4.04 (estimated)

 Volatilization from Water:
    Henry LC:  1.77E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       5847  hours   (243.6 days)
    Half-Life from Model Lake : 6.394E+004  hours   (2664 days)

 Removal In Wastewater Treatment:
    Total removal:              31.93  percent
    Total biodegradation:        0.34  percent
    Total sludge adsorption:    31.59  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.129           5.83         1000       
   Water     12.6            1.44e+003    1000       
   Soil      83.2            2.88e+003    1000       
   Sediment  4.15            1.3e+004     0          
     Persistence Time: 1.8e+003 hr

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