ChemSpider 2D Image | 2-Isopropyl-5-methylcyclohexyl 3-hydroxybutyrate | C14H26O3

2-Isopropyl-5-methylcyclohexyl 3-hydroxybutyrate

  • Molecular FormulaC14H26O3
  • Average mass242.354 Da
  • Monoisotopic mass242.188202 Da
  • ChemSpider ID9761551

More details:

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

108766-16-1 [RN]
2-Isopropyl-5-methylcyclohexyl 3-hydroxybutanoate
2-Isopropyl-5-methylcyclohexyl 3-hydroxybutyrate [ACD/IUPAC Name]
2-Isopropyl-5-methylcyclohexyl-3-hydroxybutanoat [German] [ACD/IUPAC Name]
3132927 [Beilstein]
3-Hydroxybutanoate de 2-isopropyl-5-méthylcyclohexyle [French] [ACD/IUPAC Name]
5-Methyl-2-(1-methylethyl)-5-methylcyclohexyl 3-hydroxybutanoate
600-879-6 [EINECS]
Butanoic acid, 3-hydroxy-, 5-methyl-2-(1-methylethyl)cyclohexyl ester [ACD/Index Name]
L6TJ AY1&1 BOV1YQ1 D1 [WLN]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 339.8±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 67.6±6.0 kJ/mol
Flash Point: 132.6±13.2 °C
Index of Refraction: 1.469
Molar Refractivity: 68.1±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.37
ACD/LogD (pH 5.5): 3.43
ACD/BCF (pH 5.5): 237.77
ACD/KOC (pH 5.5): 1747.70
ACD/LogD (pH 7.4): 3.43
ACD/BCF (pH 7.4): 237.77
ACD/KOC (pH 7.4): 1747.70
Polar Surface Area: 47 Å2
Polarizability: 27.0±0.5 10-24cm3
Surface Tension: 34.6±5.0 dyne/cm
Molar Volume: 244.7±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) =  3.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  312.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  57.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.1E-005  (Modified Grain method)
    Subcooled liquid VP: 6.2E-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):  45.17
       log Kow used: 3.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  225.66 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.38E-008  atm-m3/mole
   Group Method:   3.15E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.189E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.83  (KowWin est)
  Log Kaw used:  -5.584  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.414
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9651
   Biowin2 (Non-Linear Model)     :   0.9915
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9638  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8565  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5422
   Biowin6 (MITI Non-Linear Model):   0.4033
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2750
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.00827 Pa (6.2E-005 mm Hg)
  Log Koa (Koawin est  ): 9.414
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000363 
       Octanol/air (Koa) model:  0.000637 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0129 
       Mackay model           :  0.0282 
       Octanol/air (Koa) model:  0.0485 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.3835 E-12 cm3/molecule-sec
      Half-Life =     0.391 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.687 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0206 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  98.65
      Log Koc:  1.994 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.544E-002  L/mol-sec
  Kb Half-Life at pH 8:     315.342  days   
  Kb Half-Life at pH 7:       8.634  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.249 (BCF = 177.6)
       log Kow used: 3.83 (estimated)

 Volatilization from Water:
    Henry LC:  3.15E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.894E+004  hours   (1206 days)
    Half-Life from Model Lake : 3.158E+005  hours   (1.316E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              22.95  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    22.69  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       0.324           9.37         1000       
   Water     19              360          1000       
   Soil      79              720          1000       
   Sediment  1.68            3.24e+003    0          
     Persistence Time: 628 hr

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