ChemSpider 2D Image | (2E)-2-(4-Methoxybenzylidene)-6-(trifluoroacetyl)cyclohexanone | C16H15F3O3

(2E)-2-(4-Methoxybenzylidene)-6-(trifluoroacetyl)cyclohexanone

  • Molecular FormulaC16H15F3O3
  • Average mass312.284 Da
  • Monoisotopic mass312.097321 Da
  • ChemSpider ID4832180

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-2-(4-Methoxybenzyliden)-6-(trifluoracetyl)cyclohexanon [German] [ACD/IUPAC Name]
(2E)-2-(4-Méthoxybenzylidène)-6-(2,2,2-trifluoroacétyl)cyclohexanone [French] [ACD/IUPAC Name]
(2E)-2-(4-Methoxybenzylidene)-6-(trifluoroacetyl)cyclohexanone [ACD/IUPAC Name]
Cyclohexanone, 2-[(4-methoxyphenyl)methylene]-6-(2,2,2-trifluoroacetyl)-, (2E)- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 425.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.0±3.0 kJ/mol
Flash Point: 203.8±23.6 °C
Index of Refraction: 1.529
Molar Refractivity: 74.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.71
ACD/LogD (pH 5.5): 3.13
ACD/BCF (pH 5.5): 139.84
ACD/KOC (pH 5.5): 1192.46
ACD/LogD (pH 7.4): 2.91
ACD/BCF (pH 7.4): 85.19
ACD/KOC (pH 7.4): 726.43
Polar Surface Area: 43 Å2
Polarizability: 29.6±0.5 10-24cm3
Surface Tension: 39.9±3.0 dyne/cm
Molar Volume: 242.4±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) =  4.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  368.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  125.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.74E-006  (Modified Grain method)
    Subcooled liquid VP: 4.78E-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):  2.885
       log Kow used: 4.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.8748 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.47E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.751E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.16  (KowWin est)
  Log Kaw used:  -7.738  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.898
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2240
   Biowin2 (Non-Linear Model)     :   0.0032
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8930  (months      )
   Biowin4 (Primary Survey Model) :   3.1555  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3770
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6251
 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):  0.00637 Pa (4.78E-005 mm Hg)
  Log Koa (Koawin est  ): 11.898
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000471 
       Octanol/air (Koa) model:  0.194 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0167 
       Mackay model           :  0.0363 
       Octanol/air (Koa) model:  0.939 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 106.4959 E-12 cm3/molecule-sec
      Half-Life =     0.100 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.205 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0265 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  943.5
      Log Koc:  2.975 

 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 = 2.507 (BCF = 321.4)
       log Kow used: 4.16 (estimated)

 Volatilization from Water:
    Henry LC:  4.47E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.315E+006  hours   (9.644E+004 days)
    Half-Life from Model Lake : 2.525E+007  hours   (1.052E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              37.86  percent
    Total biodegradation:        0.38  percent
    Total sludge adsorption:    37.48  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00196         1.1          1000       
   Water     8.58            1.44e+003    1000       
   Soil      87.6            2.88e+003    1000       
   Sediment  3.79            1.3e+004     0          
     Persistence Time: 2.83e+003 hr

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