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ChemSpider 2D Image | 2-Isopropyl-5-methylcyclohexyl 2-methylbutanoate | C15H28O2

2-Isopropyl-5-methylcyclohexyl 2-methylbutanoate

  • Molecular FormulaC15H28O2
  • Average mass240.382 Da
  • Monoisotopic mass240.208923 Da
  • ChemSpider ID25929

More details:

Date of deprecation: 11:45, Jul 13, 2016
Reason for deprecation: Deprecate record: no defined stereochemistry

If you believe this record was deprecated in error, please use the Comment on this record button to contact the ChemSpider team.

Common reasons for deprecation are:
  • Chemically impossible structures (eg. incorrect valence atoms)
  • Lack of any linking data sources
  • Poor depiction of a structure that is already in ChemSpider

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

258-291-7 [EINECS]
2-Isopropyl-5-methylcyclohexyl 2-methylbutanoate [ACD/IUPAC Name]
2-Isopropyl-5-methylcyclohexyl-2-methylbutanoat [German] [ACD/IUPAC Name]
2-Méthylbutanoate de 2-isopropyl-5-méthylcyclohexyle [French] [ACD/IUPAC Name]
Butanoic acid, 2-methyl-, 5-methyl-2-(1-methylethyl)cyclohexyl ester [ACD/Index Name]
(1α,2β,5α)-3-Methylbutanoic acid, 5-methyl-2-(1-methylethyl)cyclohexyl ester
2-(isopropyl)-5-methylcyclohexyl 2-methylbutyrate
2-(ISOPROPYL)-5-METHYLCYCLOHEXYL2-METHYLBUTYRATE
2-06-00-00043 [Beilstein]
53004-93-6 [RN]
More...

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

BRN 3200250 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 269.5±8.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 50.8±3.0 kJ/mol
Flash Point: 124.1±6.0 °C
Index of Refraction: 1.453
Molar Refractivity: 71.2±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.51
ACD/LogD (pH 5.5): 5.47
ACD/BCF (pH 5.5): 8421.87
ACD/KOC (pH 5.5): 22459.37
ACD/LogD (pH 7.4): 5.47
ACD/BCF (pH 7.4): 8421.87
ACD/KOC (pH 7.4): 22459.37
Polar Surface Area: 26 Å2
Polarizability: 28.2±0.5 10-24cm3
Surface Tension: 29.9±5.0 dyne/cm
Molar Volume: 263.6±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) =  5.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  275.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  22.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00674  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.3057
       log Kow used: 5.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.6754 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.32E-003  atm-m3/mole
   Group Method:   3.62E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.974E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.79  (KowWin est)
  Log Kaw used:  -1.023  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.813
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8073
   Biowin2 (Non-Linear Model)     :   0.9753
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8082  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7299  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3874
   Biowin6 (MITI Non-Linear Model):   0.2109
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0627
 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):  0.936 Pa (0.00702 mm Hg)
  Log Koa (Koawin est  ): 6.813
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.21E-006 
       Octanol/air (Koa) model:  1.6E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000116 
       Mackay model           :  0.000256 
       Octanol/air (Koa) model:  0.000128 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.5914 E-12 cm3/molecule-sec
      Half-Life =     0.519 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.233 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000186 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3488
      Log Koc:  3.543 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.623E-003  L/mol-sec
  Kb Half-Life at pH 8:       6.062  years  
  Kb Half-Life at pH 7:      60.617  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.756 (BCF = 5695)
       log Kow used: 5.79 (estimated)

 Volatilization from Water:
    Henry LC:  0.00362 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.833  hours
    Half-Life from Model Lake :        150  hours   (6.25 days)

 Removal In Wastewater Treatment:
    Total removal:              91.86  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    87.15  percent
    Total to Air:                4.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.917           12.5         1000       
   Water     8.03            360          1000       
   Soil      48.5            720          1000       
   Sediment  42.6            3.24e+003    0          
     Persistence Time: 713 hr

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