ChemSpider 2D Image | Ethyl 2-isopropyl-5-methylcyclohexyl 2,4-diacetyl-3-methylpentanedioate | C22H36O6

Ethyl 2-isopropyl-5-methylcyclohexyl 2,4-diacetyl-3-methylpentanedioate

  • Molecular FormulaC22H36O6
  • Average mass396.518 Da
  • Monoisotopic mass396.251190 Da
  • ChemSpider ID2032081

More details:

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

2,4-Diacétyl-3-méthylpentanedioate d'éthyle et de 2-isopropyl-5-méthylcyclohexyle [French] [ACD/IUPAC Name]
Ethyl 2-isopropyl-5-methylcyclohexyl 2,4-diacetyl-3-methylpentanedioate [ACD/IUPAC Name]
Ethyl-2-isopropyl-5-methylcyclohexyl-2,4-diacetyl-3-methylpentandioat [German] [ACD/IUPAC Name]
Pentanedioic acid, 2,4-diacetyl-3-methyl-, ethyl 5-methyl-2-(1-methylethyl)cyclohexyl ester [ACD/Index Name]
1005076-33-4 [RN]
1-ethyl 5-(2-isopropyl-5-methylcyclohexyl) 2,4-diacetyl-3-methylpentanedioate
1-ethyl 5-(2-isopropyl-5-methylcyclohexyl) 2,4-diacetyl-3-methylpentanedioate (en)
1-O-ethyl 5-O-(5-methyl-2-propan-2-ylcyclohexyl) 2,4-diacetyl-3-methylpentanedioate
1-O-ethyl 5-O-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S,3R,4S)-2,4-diacetyl-3-methylpentanedioate
AC1MBHR4
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 488.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.4±3.0 kJ/mol
Flash Point: 207.9±28.8 °C
Index of Refraction: 1.475
Molar Refractivity: 105.7±0.4 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 6.67
ACD/LogD (pH 5.5): 5.56
ACD/BCF (pH 5.5): 9927.57
ACD/KOC (pH 5.5): 25265.52
ACD/LogD (pH 7.4): 5.56
ACD/BCF (pH 7.4): 9920.21
ACD/KOC (pH 7.4): 25246.83
Polar Surface Area: 87 Å2
Polarizability: 41.9±0.5 10-24cm3
Surface Tension: 37.6±5.0 dyne/cm
Molar Volume: 375.2±5.0 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) =  3.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  408.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  69.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.93E-006  (Modified Grain method)
    Subcooled liquid VP: 5.02E-006 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):  3.074
       log Kow used: 3.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  43.078 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.31E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.276E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.54  (KowWin est)
  Log Kaw used:  -9.869  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.409
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9208
   Biowin2 (Non-Linear Model)     :   0.9903
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5584  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6891  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4015
   Biowin6 (MITI Non-Linear Model):   0.1330
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0401
 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):  0.000669 Pa (5.02E-006 mm Hg)
  Log Koa (Koawin est  ): 13.409
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00448 
       Octanol/air (Koa) model:  6.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.139 
       Mackay model           :  0.264 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  51.0183 E-12 cm3/molecule-sec
      Half-Life =     0.210 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.516 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.202 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  266.2
      Log Koc:  2.425 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.060E-005  L/mol-sec
  Kb Half-Life at pH 8:     540.991  years  
  Kb Half-Life at pH 7:    5409.907  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.023 (BCF = 105.4)
       log Kow used: 3.54 (estimated)

 Volatilization from Water:
    Henry LC:  3.31E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.522E+008  hours   (1.468E+007 days)
    Half-Life from Model Lake : 3.842E+009  hours   (1.601E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              13.97  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.78  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       2.87e-005       5.03         1000       
   Water     11.5            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.92            8.1e+003     0          
     Persistence Time: 1.84e+003 hr

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