ChemSpider 2D Image | 2-Hydroxyethyl 2-isopropyl-5-methylcyclohexyl carbonate | C13H24O4

2-Hydroxyethyl 2-isopropyl-5-methylcyclohexyl carbonate

  • Molecular FormulaC13H24O4
  • Average mass244.327 Da
  • Monoisotopic mass244.167465 Da
  • ChemSpider ID8013448

More details:

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

2-Hydroxyethyl 2-isopropyl-5-methylcyclohexyl carbonate [ACD/IUPAC Name]
2-Hydroxyethyl-2-isopropyl-5-methylcyclohexylcarbonat [German] [ACD/IUPAC Name]
Carbonate de 2-hydroxyéthyle et de 2-isopropyl-5-méthylcyclohexyle [French] [ACD/IUPAC Name]
Carbonic acid, 2-hydroxyethyl 5-methyl-2-(1-methylethyl)cyclohexyl ester [ACD/Index Name]
156324-78-6 [RN]
156679-39-9 [RN]
2-({[(2-isopropyl-5-methylcyclohexyl)oxy]carbonyl}oxy)ethanol
2-Hydroxyethyl 5-methyl-2-(1-methylethyl)cyclohexyl carbonate, 9CI
2-hydroxyethylmenthylcarbonat
5-methyl-2-(methylethyl)cyclohexyl (2-hydroxyethoxy)formate
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.0±0.1 g/cm3
Boiling Point: 357.6±21.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 69.8±6.0 kJ/mol
Flash Point: 127.1±15.6 °C
Index of Refraction: 1.470
Molar Refractivity: 65.2±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.44
ACD/LogD (pH 5.5): 3.25
ACD/BCF (pH 5.5): 174.14
ACD/KOC (pH 5.5): 1398.42
ACD/LogD (pH 7.4): 3.25
ACD/BCF (pH 7.4): 174.14
ACD/KOC (pH 7.4): 1398.42
Polar Surface Area: 56 Å2
Polarizability: 25.9±0.5 10-24cm3
Surface Tension: 36.7±5.0 dyne/cm
Molar Volume: 234.0±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) =  3.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  334.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  27.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.33E-005  (Modified Grain method)
    Subcooled liquid VP: 1.41E-005 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):  131.7
       log Kow used: 3.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  289.73 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.70E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.247E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.27  (KowWin est)
  Log Kaw used:  -5.158  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.428
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7900
   Biowin2 (Non-Linear Model)     :   0.6586
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8192  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6247  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2923
   Biowin6 (MITI Non-Linear Model):   0.0843
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3746
 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):  0.00188 Pa (1.41E-005 mm Hg)
  Log Koa (Koawin est  ): 8.428
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0016 
       Octanol/air (Koa) model:  6.58E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0545 
       Mackay model           :  0.113 
       Octanol/air (Koa) model:  0.00523 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.3673 E-12 cm3/molecule-sec
      Half-Life =     0.439 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.267 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0839 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  151.2
      Log Koc:  2.180 

 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 = 1.821 (BCF = 66.15)
       log Kow used: 3.27 (estimated)

 Volatilization from Water:
    Henry LC:  1.7E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       5385  hours   (224.4 days)
    Half-Life from Model Lake : 5.888E+004  hours   (2453 days)

 Removal In Wastewater Treatment:
    Total removal:               8.77  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.62  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.695           10.5         1000       
   Water     22.7            360          1000       
   Soil      76              720          1000       
   Sediment  0.636           3.24e+003    0          
     Persistence Time: 520 hr

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