ChemSpider 2D Image | Ethyl 6-(4-isopropylphenyl)-4-(4-methylphenyl)-2-oxo-3-cyclohexene-1-carboxylate | C25H28O3

Ethyl 6-(4-isopropylphenyl)-4-(4-methylphenyl)-2-oxo-3-cyclohexene-1-carboxylate

  • Molecular FormulaC25H28O3
  • Average mass376.488 Da
  • Monoisotopic mass376.203857 Da
  • ChemSpider ID3592372

More details:

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

3-Cyclohexene-1-carboxylic acid, 6-[4-(1-methylethyl)phenyl]-4-(4-methylphenyl)-2-oxo-, ethyl ester [ACD/Index Name]
6-(4-Isopropylphényl)-4-(4-méthylphényl)-2-oxo-3-cyclohexène-1-carboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 6-(4-isopropylphenyl)-4-(4-methylphenyl)-2-oxo-3-cyclohexene-1-carboxylate [ACD/IUPAC Name]
Ethyl-6-(4-isopropylphenyl)-4-(4-methylphenyl)-2-oxo-3-cyclohexen-1-carboxylat [German] [ACD/IUPAC Name]
851716-37-5 [RN]
ethyl 4-(4-methylphenyl)-2-oxo-6-[4-(propan-2-yl)phenyl]cyclohex-3-ene-1-carboxylate
ethyl 4''-isopropyl-4-methyl-5'-oxo-2',3',4',5'-tetrahydro-[1,1':3',1''-terphenyl]-4'-carboxylate

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

Density: 1.1±0.1 g/cm3
Boiling Point: 491.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.8±3.0 kJ/mol
Flash Point: 211.0±28.8 °C
Index of Refraction: 1.560
Molar Refractivity: 110.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 6.45
ACD/LogD (pH 5.5): 5.91
ACD/BCF (pH 5.5): 18187.25
ACD/KOC (pH 5.5): 38969.59
ACD/LogD (pH 7.4): 5.91
ACD/BCF (pH 7.4): 18162.57
ACD/KOC (pH 7.4): 38916.70
Polar Surface Area: 43 Å2
Polarizability: 44.0±0.5 10-24cm3
Surface Tension: 42.1±3.0 dyne/cm
Molar Volume: 343.1±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) =  6.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  475.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  188.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.15E-009  (Modified Grain method)
    Subcooled liquid VP: 1.12E-007 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):  0.0107
       log Kow used: 6.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0015727 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.88E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.954E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.56  (KowWin est)
  Log Kaw used:  -7.619  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.179
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9133
   Biowin2 (Non-Linear Model)     :   0.9535
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2603  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3057  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2302
   Biowin6 (MITI Non-Linear Model):   0.0662
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0487
 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):  1.49E-005 Pa (1.12E-007 mm Hg)
  Log Koa (Koawin est  ): 14.179
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.201 
       Octanol/air (Koa) model:  37.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.879 
       Mackay model           :  0.941 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 103.6444 E-12 cm3/molecule-sec
      Half-Life =     0.103 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.238 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): 0.91 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.557E+005
      Log Koc:  5.192 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.249E-005  L/mol-sec
  Kb Half-Life at pH 8:     675.915  years  
  Kb Half-Life at pH 7:    6759.149  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.351 (BCF = 2.242e+004)
       log Kow used: 6.56 (estimated)

 Volatilization from Water:
    Henry LC:  5.88E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.932E+006  hours   (8.05E+004 days)
    Half-Life from Model Lake : 2.108E+007  hours   (8.782E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              93.51  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.74  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       0.0099          1.11         1000       
   Water     2.36            900          1000       
   Soil      36.1            1.8e+003     1000       
   Sediment  61.6            8.1e+003     0          
     Persistence Time: 3.24e+003 hr

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