ChemSpider 2D Image | Diallyl 4-hydroxy-2-(4-methoxyphenyl)-4-methyl-6-oxo-1,3-cyclohexanedicarboxylate | C22H26O7

Diallyl 4-hydroxy-2-(4-methoxyphenyl)-4-methyl-6-oxo-1,3-cyclohexanedicarboxylate

  • Molecular FormulaC22H26O7
  • Average mass402.438 Da
  • Monoisotopic mass402.167847 Da
  • ChemSpider ID2496098

More details:

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

1,3-Cyclohexanedicarboxylic acid, 4-hydroxy-2-(4-methoxyphenyl)-4-methyl-6-oxo-, di-2-propen-1-yl ester [ACD/Index Name]
4-Hydroxy-2-(4-méthoxyphényl)-4-méthyl-6-oxo-1,3-cyclohexanedicarboxylate de diallyle [French] [ACD/IUPAC Name]
Diallyl 4-hydroxy-2-(4-methoxyphenyl)-4-methyl-6-oxo-1,3-cyclohexanedicarboxylate [ACD/IUPAC Name]
diallyl 4-hydroxy-2-(4-methoxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
Diallyl-4-hydroxy-2-(4-methoxyphenyl)-4-methyl-6-oxo-1,3-cyclohexandicarboxylat [German] [ACD/IUPAC Name]

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

MLS000085569 [DBID]
SMR000020504 [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: 540.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 86.1±3.0 kJ/mol
Flash Point: 182.4±23.6 °C
Index of Refraction: 1.534
Molar Refractivity: 105.0±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 3.44
ACD/LogD (pH 5.5): 3.06
ACD/BCF (pH 5.5): 125.47
ACD/KOC (pH 5.5): 1105.96
ACD/LogD (pH 7.4): 3.06
ACD/BCF (pH 7.4): 124.19
ACD/KOC (pH 7.4): 1094.65
Polar Surface Area: 99 Å2
Polarizability: 41.6±0.5 10-24cm3
Surface Tension: 45.0±3.0 dyne/cm
Molar Volume: 338.0±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) =  2.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  474.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  183.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.55E-011  (Modified Grain method)
    Subcooled liquid VP: 1.15E-009 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):  88.42
       log Kow used: 2.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  83.558 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.16E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.527E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.38  (KowWin est)
  Log Kaw used:  -14.324  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.704
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9138
   Biowin2 (Non-Linear Model)     :   0.9978
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2227  (months      )
   Biowin4 (Primary Survey Model) :   3.5580  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7874
   Biowin6 (MITI Non-Linear Model):   0.5361
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4208
 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):  1.53E-007 Pa (1.15E-009 mm Hg)
  Log Koa (Koawin est  ): 16.704
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  19.6 
       Octanol/air (Koa) model:  1.24E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  98.2864 E-12 cm3/molecule-sec
      Half-Life =     0.109 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.306 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.400000 E-17 cm3/molecule-sec
      Half-Life =     0.477 Days (at 7E11 mol/cm3)
      Half-Life =     11.460 Hrs
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  81.8
      Log Koc:  1.913 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.356E-005  L/mol-sec
  Kb Half-Life at pH 8:     234.751  years  
  Kb Half-Life at pH 7:    2347.512  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.134 (BCF = 13.62)
       log Kow used: 2.38 (estimated)

 Volatilization from Water:
    Henry LC:  1.16E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.013E+013  hours   (4.219E+011 days)
    Half-Life from Model Lake : 1.105E+014  hours   (4.602E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.80  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.70  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       6.68e-007       2.13         1000       
   Water     16.2            1.44e+003    1000       
   Soil      83.6            2.88e+003    1000       
   Sediment  0.112           1.3e+004     0          
     Persistence Time: 2.26e+003 hr

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