ChemSpider 2D Image | Dimethyl 4-hydroxy-4-methyl-2-(4-methylphenyl)-6-oxo-1,3-cyclohexanedicarboxylate | C18H22O6

Dimethyl 4-hydroxy-4-methyl-2-(4-methylphenyl)-6-oxo-1,3-cyclohexanedicarboxylate

  • Molecular FormulaC18H22O6
  • Average mass334.364 Da
  • Monoisotopic mass334.141632 Da
  • ChemSpider ID2143630

More details:

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

1,3-Cyclohexanedicarboxylic acid, 4-hydroxy-4-methyl-2-(4-methylphenyl)-6-oxo-, dimethyl ester [ACD/Index Name]
4-Hydroxy-4-méthyl-2-(4-méthylphényl)-6-oxo-1,3-cyclohexanedicarboxylate de diméthyle [French] [ACD/IUPAC Name]
Dimethyl 4-hydroxy-4-methyl-2-(4-methylphenyl)-6-oxo-1,3-cyclohexanedicarboxylate [ACD/IUPAC Name]
Dimethyl-4-hydroxy-4-methyl-2-(4-methylphenyl)-6-oxo-1,3-cyclohexandicarboxylat [German] [ACD/IUPAC Name]
1,3-dimethyl 4-hydroxy-4-methyl-2-(4-methylphenyl)-6-oxocyclohexane-1,3-dicarboxylate
142592-13-0 [RN]
dimethyl 4-hydroxy-4-methyl-2-(4-methylphenyl)-6-oxocyclohexane-1,3-dicarboxylate

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

AG-690/12352113 [DBID]
BAS 00866891 [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: 476.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.9±3.0 kJ/mol
Flash Point: 167.5±22.2 °C
Index of Refraction: 1.534
Molar Refractivity: 85.2±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.31
ACD/LogD (pH 5.5): 2.16
ACD/BCF (pH 5.5): 25.68
ACD/KOC (pH 5.5): 355.35
ACD/LogD (pH 7.4): 2.15
ACD/BCF (pH 7.4): 25.52
ACD/KOC (pH 7.4): 353.11
Polar Surface Area: 90 Å2
Polarizability: 33.8±0.5 10-24cm3
Surface Tension: 46.7±3.0 dyne/cm
Molar Volume: 274.0±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) =  1.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  417.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  145.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.46E-009  (Modified Grain method)
    Subcooled liquid VP: 5.73E-008 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):  2559
       log Kow used: 1.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5780.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.25E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.949E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.16  (KowWin est)
  Log Kaw used:  -13.292  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.452
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8690
   Biowin2 (Non-Linear Model)     :   0.9955
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3564  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5105  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7006
   Biowin6 (MITI Non-Linear Model):   0.5209
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6610
 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):  7.64E-006 Pa (5.73E-008 mm Hg)
  Log Koa (Koawin est  ): 14.452
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.393 
       Octanol/air (Koa) model:  69.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.934 
       Mackay model           :  0.969 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.6873 E-12 cm3/molecule-sec
      Half-Life =     0.471 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.657 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.952 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  16.08
      Log Koc:  1.206 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.453E-005  L/mol-sec
  Kb Half-Life at pH 8:     636.074  years  
  Kb Half-Life at pH 7:    6360.744  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.191 (BCF = 1.552)
       log Kow used: 1.16 (estimated)

 Volatilization from Water:
    Henry LC:  1.25E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.565E+011  hours   (3.569E+010 days)
    Half-Life from Model Lake : 9.343E+012  hours   (3.893E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       2.79e-007       11.3         1000       
   Water     38.6            900          1000       
   Soil      61.3            1.8e+003     1000       
   Sediment  0.0848          8.1e+003     0          
     Persistence Time: 1.09e+003 hr

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