ChemSpider 2D Image | 2-(4-Methylcyclohexyl)-2-propanyl acetate | C12H22O2

2-(4-Methylcyclohexyl)-2-propanyl acetate

  • Molecular FormulaC12H22O2
  • Average mass198.302 Da
  • Monoisotopic mass198.161987 Da
  • ChemSpider ID6379

More details:






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

2-(4-Methylcyclohexyl)-2-propanyl acetate [ACD/IUPAC Name]
2-(4-Methylcyclohexyl)-2-propanyl-acetat [German] [ACD/IUPAC Name]
201-264-1 [EINECS]
261-543-9 [EINECS]
58985-18-5 [RN]
80-25-1 [RN]
Acétate de 2-(4-méthylcyclohexyl)-2-propanyle [French] [ACD/IUPAC Name]
Cyclohexanemethanol, α,α,4-trimethyl-, acetate
Cyclohexanemethanol, α,α,4-trimethyl-, acetate [ACD/Index Name]
??-Dihydroterpinyl acetate
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 0.9±0.1 g/cm3
Boiling Point: 222.2±8.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 45.9±3.0 kJ/mol
Flash Point: 87.0±9.7 °C
Index of Refraction: 1.448
Molar Refractivity: 57.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.96
ACD/LogD (pH 5.5): 4.46
ACD/BCF (pH 5.5): 1442.85
ACD/KOC (pH 5.5): 6352.85
ACD/LogD (pH 7.4): 4.46
ACD/BCF (pH 7.4): 1442.85
ACD/KOC (pH 7.4): 6352.85
Polar Surface Area: 26 Å2
Polarizability: 22.6±0.5 10-24cm3
Surface Tension: 30.3±3.0 dyne/cm
Molar Volume: 212.7±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) =  4.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  232.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  10.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0685  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  7.462
       log Kow used: 4.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  75.768 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:   4.45E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.395E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.42  (KowWin est)
  Log Kaw used:  -1.393  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.813
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6434
   Biowin2 (Non-Linear Model)     :   0.9275
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6890  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6371  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6390
   Biowin6 (MITI Non-Linear Model):   0.6013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0457
 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):  8.64 Pa (0.0648 mm Hg)
  Log Koa (Koawin est  ): 5.813
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.47E-007 
       Octanol/air (Koa) model:  1.6E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.25E-005 
       Mackay model           :  2.78E-005 
       Octanol/air (Koa) model:  1.28E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.7413 E-12 cm3/molecule-sec
      Half-Life =     0.839 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.074 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.02E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  531.9
      Log Koc:  2.726 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.610E-002  L/mol-sec
  Kb Half-Life at pH 8:     174.013  days   
  Kb Half-Life at pH 7:       4.764  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.705 (BCF = 507.4)
       log Kow used: 4.42 (estimated)

 Volatilization from Water:
    Henry LC:  0.000445 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       3.29  hours
    Half-Life from Model Lake :        154  hours   (6.415 days)

 Removal In Wastewater Treatment:
    Total removal:              57.22  percent
    Total biodegradation:        0.45  percent
    Total sludge adsorption:    48.83  percent
    Total to Air:                7.95  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.09            20.1         1000       
   Water     9.64            900          1000       
   Soil      83.2            1.8e+003     1000       
   Sediment  6.02            8.1e+003     0          
     Persistence Time: 1.02e+003 hr




                    

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