ChemSpider 2D Image | 2-Isopropyl-5-methylcyclohexyl butyrate | C14H26O2

2-Isopropyl-5-methylcyclohexyl butyrate

  • Molecular FormulaC14H26O2
  • Average mass226.355 Da
  • Monoisotopic mass226.193283 Da
  • ChemSpider ID99411

More details:






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

228-006-0 [EINECS]
2-Isopropyl-5-methylcyclohexyl butyrate [ACD/IUPAC Name]
2-Isopropyl-5-methylcyclohexylbutyrat [German] [ACD/IUPAC Name]
Butanoic acid, 5-methyl-2-(1-methylethyl)cyclohexyl ester [ACD/Index Name]
Butyrate de 2-isopropyl-5-méthylcyclohexyle [French] [ACD/IUPAC Name]
6070-14-0 [RN]
68366-64-3 [RN]
69386-90-9 [RN]
Butanoic acid, 5-methyl-2-(1-methylethyl)cyclohexyl ester, (1α,2β,5α)-
BUTANOIC ACID,(1R,2S,5R)-5-METHYL-2-(1-METHYLETHYL)CYCLOHEXYL ESTER
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC169242 [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: 262.7±8.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 50.1±3.0 kJ/mol
Flash Point: 117.7±6.0 °C
Index of Refraction: 1.452
Molar Refractivity: 66.6±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.16
ACD/LogD (pH 5.5): 5.23
ACD/BCF (pH 5.5): 5568.36
ACD/KOC (pH 5.5): 16702.60
ACD/LogD (pH 7.4): 5.23
ACD/BCF (pH 7.4): 5568.36
ACD/KOC (pH 7.4): 16702.60
Polar Surface Area: 26 Å2
Polarizability: 26.4±0.5 10-24cm3
Surface Tension: 30.3±5.0 dyne/cm
Molar Volume: 246.7±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) =  5.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  269.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  22.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00962  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.8278
       log Kow used: 5.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.1767 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.74E-003  atm-m3/mole
   Group Method:   1.65E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.461E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.37  (KowWin est)
  Log Kaw used:  -1.148  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.518
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8140
   Biowin2 (Non-Linear Model)     :   0.9796
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8391  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7501  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5288
   Biowin6 (MITI Non-Linear Model):   0.4002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3341
 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):  1.31 Pa (0.00983 mm Hg)
  Log Koa (Koawin est  ): 6.518
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.29E-006 
       Octanol/air (Koa) model:  8.09E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.27E-005 
       Mackay model           :  0.000183 
       Octanol/air (Koa) model:  6.47E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.0406 E-12 cm3/molecule-sec
      Half-Life =     0.534 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.405 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000133 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2110
      Log Koc:  3.324 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.563E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.405  years  
  Kb Half-Life at pH 7:      14.054  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.434 (BCF = 2716)
       log Kow used: 5.37 (estimated)

 Volatilization from Water:
    Henry LC:  0.00165 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      2.069  hours
    Half-Life from Model Lake :      148.7  hours   (6.197 days)

 Removal In Wastewater Treatment:
    Total removal:              87.80  percent
    Total biodegradation:        0.68  percent
    Total sludge adsorption:    82.38  percent
    Total to Air:                4.75  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.24            12.8         1000       
   Water     10.9            360          1000       
   Soil      60.9            720          1000       
   Sediment  26.9            3.24e+003    0          
     Persistence Time: 567 hr




                    

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