ChemSpider 2D Image | methyl 4-cyclohexylbutanoate | C11H20O2

methyl 4-cyclohexylbutanoate

  • Molecular FormulaC11H20O2
  • Average mass184.275 Da
  • Monoisotopic mass184.146332 Da
  • ChemSpider ID220037

More details:

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

Methyl-4-cyclohexylbutanoat [German] [ACD/IUPAC Name]
15972-01-7 [RN]
16033-27-5 [RN]
Cyclohexanebutanoic acid, methyl ester
Methyl 4-cyclohexylbutanoate
MFCD12031707

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

NCIOpen2_000376 [DBID]
NSC71464 [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: 232.2±8.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.5 mmHg at 25°C
Enthalpy of Vaporization: 46.9±3.0 kJ/mol
Flash Point: 89.6±9.7 °C
Index of Refraction: 1.447
Molar Refractivity: 52.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.83
ACD/LogD (pH 5.5): 3.50
ACD/BCF (pH 5.5): 269.78
ACD/KOC (pH 5.5): 1913.04
ACD/LogD (pH 7.4): 3.50
ACD/BCF (pH 7.4): 269.78
ACD/KOC (pH 7.4): 1913.04
Polar Surface Area: 26 Å2
Polarizability: 20.9±0.5 10-24cm3
Surface Tension: 32.0±3.0 dyne/cm
Molar Volume: 197.0±3.0 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) =  4.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  237.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  7.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0519  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  16.03
       log Kow used: 4.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  94.498 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.46E-004  atm-m3/mole
   Group Method:   2.56E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.851E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.12  (KowWin est)
  Log Kaw used:  -1.516  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.636
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8340
   Biowin2 (Non-Linear Model)     :   0.9887
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9321  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8108  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7674
   Biowin6 (MITI Non-Linear Model):   0.8821
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4457
 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):  6.61 Pa (0.0496 mm Hg)
  Log Koa (Koawin est  ): 5.636
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.54E-007 
       Octanol/air (Koa) model:  1.06E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.64E-005 
       Mackay model           :  3.63E-005 
       Octanol/air (Koa) model:  8.49E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.0752 E-12 cm3/molecule-sec
      Half-Life =     0.760 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.119 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.63E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  476.5
      Log Koc:  2.678 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.634E-002  L/mol-sec
  Kb Half-Life at pH 8:     120.916  days   
  Kb Half-Life at pH 7:       3.310  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.469 (BCF = 294.7)
       log Kow used: 4.12 (estimated)

 Volatilization from Water:
    Henry LC:  0.000256 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       4.49  hours
    Half-Life from Model Lake :      162.8  hours   (6.784 days)

 Removal In Wastewater Treatment:
    Total removal:              41.36  percent
    Total biodegradation:        0.34  percent
    Total sludge adsorption:    34.11  percent
    Total to Air:                6.90  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.04            18.2         1000       
   Water     17.9            360          1000       
   Soil      77.1            720          1000       
   Sediment  2.96            3.24e+003    0          
     Persistence Time: 445 hr

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