ChemSpider 2D Image | Bis(2-isopropyl-5-methylcyclohexyl) carbonate | C21H38O3

Bis(2-isopropyl-5-methylcyclohexyl) carbonate

  • Molecular FormulaC21H38O3
  • Average mass338.525 Da
  • Monoisotopic mass338.282104 Da
  • ChemSpider ID2029391

More details:






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

Bis(2-isopropyl-5-methylcyclohexyl) carbonate [ACD/IUPAC Name]
Bis(2-isopropyl-5-methylcyclohexyl)carbonat [German] [ACD/IUPAC Name]
Carbonate de bis(2-isopropyl-5-méthylcyclohexyle) [French] [ACD/IUPAC Name]
42418-66-6 [RN]
bis(2-isopropyl-5-methylcyclohexyl) carbonate (en)
bis(2-isopropyl-5-methylcyclohexyl) carbonate (en)Cyclohexanol, 5-methyl-2-(1-methylethyl)-, carbonate (2:1) (en)
bis[5-methyl-2-(1-methylethyl)cyclohexyl] carbonate
BIS-D-MENTHYL PERFORMATE

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 422.0±12.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.6±3.0 kJ/mol
Flash Point: 120.2±13.7 °C
Index of Refraction: 1.475
Molar Refractivity: 98.6±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 7.99
ACD/LogD (pH 5.5): 7.38
ACD/BCF (pH 5.5): 237933.08
ACD/KOC (pH 5.5): 245494.27
ACD/LogD (pH 7.4): 7.38
ACD/BCF (pH 7.4): 237933.08
ACD/KOC (pH 7.4): 245494.27
Polar Surface Area: 36 Å2
Polarizability: 39.1±0.5 10-24cm3
Surface Tension: 33.4±5.0 dyne/cm
Molar Volume: 350.2±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) =  8.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  376.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  6.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.15E-005  (Modified Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.0006405
       log Kow used: 8.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.010139 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.98E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.191E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.26  (KowWin est)
  Log Kaw used:  -0.092  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.352
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5864
   Biowin2 (Non-Linear Model)     :   0.1420
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4511  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3593  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2009
   Biowin6 (MITI Non-Linear Model):   0.0012
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4564
 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):  0.0042 Pa (3.15E-005 mm Hg)
  Log Koa (Koawin est  ): 8.352
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000714 
       Octanol/air (Koa) model:  5.52E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0252 
       Mackay model           :  0.0541 
       Octanol/air (Koa) model:  0.0044 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  36.7367 E-12 cm3/molecule-sec
      Half-Life =     0.291 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.494 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0396 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.617E+005
      Log Koc:  5.418 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.083 (BCF = 1211)
       log Kow used: 8.26 (estimated)

 Volatilization from Water:
    Henry LC:  0.0198 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.932  hours
    Half-Life from Model Lake :      175.4  hours   (7.306 days)

 Removal In Wastewater Treatment:
    Total removal:              94.04  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.18  percent
    Total to Air:                0.08  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0983          6.99         1000       
   Water     1.91            900          1000       
   Soil      28.2            1.8e+003     1000       
   Sediment  69.8            8.1e+003     0          
     Persistence Time: 3.09e+003 hr




                    

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