ChemSpider 2D Image | 2-Isobutylcyclohexyl acetate | C12H22O2

2-Isobutylcyclohexyl acetate

  • Molecular FormulaC12H22O2
  • Average mass198.302 Da
  • Monoisotopic mass198.161987 Da
  • ChemSpider ID4336030

More details:

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

2-Isobutylcyclohexyl acetate [ACD/IUPAC Name]
2-Isobutylcyclohexyl-acetat [German] [ACD/IUPAC Name]
Acétate de 2-isobutylcyclohexyle [French] [ACD/IUPAC Name]
Cyclohexanol, 2-(2-methylpropyl)-, acetate [ACD/Index Name]
[2-(2-methylpropyl)cyclohexyl] acetate
351188-52-8 [RN]

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

    Density: 0.9±0.1 g/cm3
    Boiling Point: 233.5±8.0 °C at 760 mmHg
    Vapour Pressure: 0.1±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 47.0±3.0 kJ/mol
    Flash Point: 96.7±6.0 °C
    Index of Refraction: 1.450
    Molar Refractivity: 57.4±0.4 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.14
    ACD/LogD (pH 5.5): 4.08
    ACD/BCF (pH 5.5): 737.33
    ACD/KOC (pH 5.5): 3928.91
    ACD/LogD (pH 7.4): 4.08
    ACD/BCF (pH 7.4): 737.33
    ACD/KOC (pH 7.4): 3928.91
    Polar Surface Area: 26 Å2
    Polarizability: 22.7±0.5 10-24cm3
    Surface Tension: 30.3±5.0 dyne/cm
    Molar Volume: 213.3±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) =  4.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  239.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  4.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0469  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  6.93
       log Kow used: 4.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  51.59 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.90E-004  atm-m3/mole
   Group Method:   6.89E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.766E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.46  (KowWin est)
  Log Kaw used:  -1.393  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.853
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8273
   Biowin2 (Non-Linear Model)     :   0.9862
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9011  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7906  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5697
   Biowin6 (MITI Non-Linear Model):   0.5798
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2282
 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):  5.99 Pa (0.0449 mm Hg)
  Log Koa (Koawin est  ): 5.853
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.01E-007 
       Octanol/air (Koa) model:  1.75E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.81E-005 
       Mackay model           :  4.01E-005 
       Octanol/air (Koa) model:  1.4E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.1343 E-12 cm3/molecule-sec
      Half-Life =     0.590 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.078 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.91E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  660.4
      Log Koc:  2.820 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.014E-002  L/mol-sec
  Kb Half-Life at pH 8:     266.184  days   
  Kb Half-Life at pH 7:       7.288  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.734 (BCF = 542.3)
       log Kow used: 4.46 (estimated)

 Volatilization from Water:
    Henry LC:  0.000689 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      2.634  hours
    Half-Life from Model Lake :      146.8  hours   (6.117 days)

 Removal In Wastewater Treatment:
    Total removal:              61.06  percent
    Total biodegradation:        0.44  percent
    Total sludge adsorption:    49.97  percent
    Total to Air:               10.65  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.76            14.2         1000       
   Water     15.6            360          1000       
   Soil      77.1            720          1000       
   Sediment  5.47            3.24e+003    0          
     Persistence Time: 444 hr

    Click to predict properties on the Chemicalize site


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