ChemSpider 2D Image | (1R,2R,5R)-2-Isopropyl-5-methylcyclohexyl (1R,2R,5S)-2-isopropyl-5-methylcyclohexyl 1,4-cyclohexadiene-1,4-dicarboxylate | C28H44O4

(1R,2R,5R)-2-Isopropyl-5-methylcyclohexyl (1R,2R,5S)-2-isopropyl-5-methylcyclohexyl 1,4-cyclohexadiene-1,4-dicarboxylate

  • Molecular FormulaC28H44O4
  • Average mass444.647 Da
  • Monoisotopic mass444.323975 Da
  • ChemSpider ID10042759

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(1R,2R,5R)-2-Isopropyl-5-methylcyclohexyl (1R,2R,5S)-2-isopropyl-5-methylcyclohexyl 1,4-cyclohexadiene-1,4-dicarboxylate [ACD/IUPAC Name]
(1R,2R,5R)-2-Isopropyl-5-methylcyclohexyl-(1R,2R,5S)-2-isopropyl-5-methylcyclohexyl-1,4-cyclohexadien-1,4-dicarboxylat [German] [ACD/IUPAC Name]
1,4-Cyclohexadiène-1,4-dicarboxylate de (1R,2R,5R)-2-isopropyl-5-méthylcyclohexyle et de (1R,2R,5S)-2-isopropyl-5-méthylcyclohexyle [French] [ACD/IUPAC Name]
1,4-Cyclohexadiene-1,4-dicarboxylic acid, (1R,2R,5R)-5-methyl-2-(1-methylethyl)cyclohexyl (1R,2R,5S)-5-methyl-2-(1-methylethyl)cyclohexyl ester [ACD/Index Name]

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

ZINC03846375 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 518.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 79.1±3.0 kJ/mol
Flash Point: 247.7±28.5 °C
Index of Refraction: 1.513
Molar Refractivity: 128.5±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 9.58
ACD/LogD (pH 5.5): 8.43
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 917495.69
ACD/LogD (pH 7.4): 8.43
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 917495.69
Polar Surface Area: 53 Å2
Polarizability: 50.9±0.5 10-24cm3
Surface Tension: 38.6±5.0 dyne/cm
Molar Volume: 427.7±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) =  9.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  455.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  102.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.33E-008  (Modified Grain method)
    Subcooled liquid VP: 3.63E-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):  4.963e-006
       log Kow used: 9.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00061356 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.41E-006  atm-m3/mole
   Group Method:   2.34E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.462E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.97  (KowWin est)
  Log Kaw used:  -3.519  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.489
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8842
   Biowin2 (Non-Linear Model)     :   0.9923
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4969  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6641  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2227
   Biowin6 (MITI Non-Linear Model):   0.0130
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4998
 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):  4.84E-005 Pa (3.63E-007 mm Hg)
  Log Koa (Koawin est  ): 13.489
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.062 
       Octanol/air (Koa) model:  7.57 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.691 
       Mackay model           :  0.832 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  99.4347 E-12 cm3/molecule-sec
      Half-Life =     0.108 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.291 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    14.787499 E-17 cm3/molecule-sec
      Half-Life =     0.077 Days (at 7E11 mol/cm3)
      Half-Life =      1.860 Hrs
   Fraction sorbed to airborne particulates (phi): 0.762 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.152E+006
      Log Koc:  6.061 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.748E-004  L/mol-sec
  Kb Half-Life at pH 8:      22.530  years  
  Kb Half-Life at pH 7:     225.300  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.746 (BCF = 5.576)
       log Kow used: 9.97 (estimated)

 Volatilization from Water:
    Henry LC:  2.34E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      529.8  hours   (22.07 days)
    Half-Life from Model Lake :       5956  hours   (248.2 days)

 Removal In Wastewater Treatment:
    Total removal:              94.04  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.26  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       0.0158          1.08         1000       
   Water     1.89            900          1000       
   Soil      28.5            1.8e+003     1000       
   Sediment  69.6            8.1e+003     0          
     Persistence Time: 3.13e+003 hr

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