ChemSpider 2D Image | Diethyl 2-[4-(benzyloxy)phenyl]-4-hydroxy-4-methyl-6-oxo-1,3-cyclohexanedicarboxylate | C26H30O7

Diethyl 2-[4-(benzyloxy)phenyl]-4-hydroxy-4-methyl-6-oxo-1,3-cyclohexanedicarboxylate

  • Molecular FormulaC26H30O7
  • Average mass454.512 Da
  • Monoisotopic mass454.199158 Da
  • ChemSpider ID2311521

More details:

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

1,3-Cyclohexanedicarboxylic acid, 4-hydroxy-4-methyl-6-oxo-2-[4-(phenylmethoxy)phenyl]-, diethyl ester [ACD/Index Name]
2-[4-(Benzyloxy)phényl]-4-hydroxy-4-méthyl-6-oxo-1,3-cyclohexanedicarboxylate de diéthyle [French] [ACD/IUPAC Name]
Diethyl 2-[4-(benzyloxy)phenyl]-4-hydroxy-4-methyl-6-oxo-1,3-cyclohexanedicarboxylate [ACD/IUPAC Name]
Diethyl-2-[4-(benzyloxy)phenyl]-4-hydroxy-4-methyl-6-oxo-1,3-cyclohexandicarboxylat [German] [ACD/IUPAC Name]
1,3-Cyclohexanedicarboxylic acid, 4-hydroxy-4-methyl-6-oxo-, 2-(4-(phenylmethoxy)phenyl)-, diethyl ester
64670-41-3 [RN]
diethyl 2-[4-(benzyloxy)phenyl]-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
DIETHYL 4-HYDROXY-4-METHYL-6-OXO-2-(4-PHENYLMETHOXYPHENYL)CYCLOHEXANE- 1,3-DICARBOXYLATE

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

AG-690/11571923 [DBID]
BAS 00619643 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 598.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 93.8±3.0 kJ/mol
Flash Point: 197.4±23.6 °C
Index of Refraction: 1.556
Molar Refractivity: 120.8±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 4.48
ACD/LogD (pH 5.5): 3.72
ACD/BCF (pH 5.5): 395.15
ACD/KOC (pH 5.5): 2513.97
ACD/LogD (pH 7.4): 3.72
ACD/BCF (pH 7.4): 393.25
ACD/KOC (pH 7.4): 2501.87
Polar Surface Area: 99 Å2
Polarizability: 47.9±0.5 10-24cm3
Surface Tension: 48.5±3.0 dyne/cm
Molar Volume: 375.5±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) =  3.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  536.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.16E-013  (Modified Grain method)
    Subcooled liquid VP: 1.39E-011 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):  5.857
       log Kow used: 3.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.8392 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.56E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.184E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.38  (KowWin est)
  Log Kaw used:  -15.408  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.788
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0171
   Biowin2 (Non-Linear Model)     :   0.9992
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1296  (months      )
   Biowin4 (Primary Survey Model) :   3.4877  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5812
   Biowin6 (MITI Non-Linear Model):   0.2622
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3256
 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):  1.85E-009 Pa (1.39E-011 mm Hg)
  Log Koa (Koawin est  ): 18.788
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.62E+003 
       Octanol/air (Koa) model:  1.51E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  55.7338 E-12 cm3/molecule-sec
      Half-Life =     0.192 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.303 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  967.2
      Log Koc:  2.986 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.261E-005  L/mol-sec
  Kb Half-Life at pH 8:     673.454  years  
  Kb Half-Life at pH 7:    6734.540  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.903 (BCF = 79.98)
       log Kow used: 3.38 (estimated)

 Volatilization from Water:
    Henry LC:  9.56E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.306E+014  hours   (5.44E+012 days)
    Half-Life from Model Lake : 1.424E+015  hours   (5.935E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              10.58  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    10.41  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       4.29e-006       4.61         1000       
   Water     9.44            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.601           1.3e+004     0          
     Persistence Time: 2.8e+003 hr

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