ChemSpider 2D Image | 2-Hydroxypropyl 2-isopropyl-5-methylcyclohexyl carbonate | C14H26O4

2-Hydroxypropyl 2-isopropyl-5-methylcyclohexyl carbonate

  • Molecular FormulaC14H26O4
  • Average mass258.354 Da
  • Monoisotopic mass258.183105 Da
  • ChemSpider ID8374555

More details:






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

2-Hydroxypropyl 2-isopropyl-5-methylcyclohexyl carbonate [ACD/IUPAC Name]
2-Hydroxypropyl-2-isopropyl-5-methylcyclohexylcarbonat [German] [ACD/IUPAC Name]
Carbonate de 2-hydroxypropyle et de 2-isopropyl-5-méthylcyclohexyle [French] [ACD/IUPAC Name]
Carbonic acid, 2-hydroxypropyl 5-methyl-2-(1-methylethyl)cyclohexyl ester [ACD/Index Name]
1-({[(2-isopropyl-5-methylcyclohexyl)oxy]carbonyl}oxy)propan-2-ol
156324-82-2 [RN]
156329-82-2 [RN]
2-hydroxypropyl (5-methyl-2-propan-2-ylcyclohexyl) carbonate
CARBONIC ACID 2-HYDROXYPROPYL (1R 2S 5R)-5-METHYL-2-(1-METHYLETHYL)CYCLOHEXYL ESTER
CARBONIC ACID 2-HYDROXYPROPYL 5-METHYL-2-(ISOPROPYL)CYCLOHEXYL ESTER
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 366.7±21.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 71.0±6.0 kJ/mol
Flash Point: 127.7±15.6 °C
Index of Refraction: 1.469
Molar Refractivity: 69.8±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.79
ACD/LogD (pH 5.5): 3.52
ACD/BCF (pH 5.5): 277.37
ACD/KOC (pH 5.5): 1951.40
ACD/LogD (pH 7.4): 3.52
ACD/BCF (pH 7.4): 277.37
ACD/KOC (pH 7.4): 1951.40
Polar Surface Area: 56 Å2
Polarizability: 27.7±0.5 10-24cm3
Surface Tension: 35.8±5.0 dyne/cm
Molar Volume: 250.9±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) =  3.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  335.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  26.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.29E-005  (Modified Grain method)
    Subcooled liquid VP: 1.33E-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):  48.44
       log Kow used: 3.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  149.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.26E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.053E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.69  (KowWin est)
  Log Kaw used:  -5.034  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.724
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7833
   Biowin2 (Non-Linear Model)     :   0.6125
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7882  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6044  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1509
   Biowin6 (MITI Non-Linear Model):   0.0356
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1032
 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):  0.00177 Pa (1.33E-005 mm Hg)
  Log Koa (Koawin est  ): 8.724
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00169 
       Octanol/air (Koa) model:  0.00013 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0576 
       Mackay model           :  0.119 
       Octanol/air (Koa) model:  0.0103 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.8654 E-12 cm3/molecule-sec
      Half-Life =     0.371 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.447 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0884 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  233.8
      Log Koc:  2.369 

 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 = 2.142 (BCF = 138.7)
       log Kow used: 3.69 (estimated)

 Volatilization from Water:
    Henry LC:  2.26E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       4166  hours   (173.6 days)
    Half-Life from Model Lake : 4.558E+004  hours   (1899 days)

 Removal In Wastewater Treatment:
    Total removal:              18.13  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.90  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       0.647           8.89         1000       
   Water     22.7            360          1000       
   Soil      75.2            720          1000       
   Sediment  1.49            3.24e+003    0          
     Persistence Time: 510 hr




                    

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