ChemSpider 2D Image | 4-(2,2,6-Trimethylcyclohexyl)-2-butanyl acetate | C15H28O2

4-(2,2,6-Trimethylcyclohexyl)-2-butanyl acetate

  • Molecular FormulaC15H28O2
  • Average mass240.382 Da
  • Monoisotopic mass240.208923 Da
  • ChemSpider ID98419

More details:






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

4-(2,2,6-Trimethylcyclohexyl)-2-butanyl acetate [ACD/IUPAC Name]
4-(2,2,6-Trimethylcyclohexyl)-2-butanyl-acetat [German] [ACD/IUPAC Name]
Acétate de 4-(2,2,6-triméthylcyclohexyl)-2-butanyle [French] [ACD/IUPAC Name]
Cyclohexanepropanol, α,2,2,6-tetramethyl-, acetate [ACD/Index Name]
Cyclohexanepropanol, α,2,2,6-tetramethyl-, acetate
1-Methyl-3-(2,2,6-trimethylcyclohexyl)propyl acetate
271-435-3 [EINECS]
2-Butanol, 4-[2,2,6-trimethylcyclohexyl]-, acetate
4-(2,2,6-TRIMETHYLCYCLOHEXYL)BUTAN-2-YL ACETATE
68555-59-9 [RN]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 0.9±0.1 g/cm3
Boiling Point: 268.2±8.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 50.6±3.0 kJ/mol
Flash Point: 117.7±9.7 °C
Index of Refraction: 1.437
Molar Refractivity: 71.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.70
ACD/LogD (pH 5.5): 5.00
ACD/BCF (pH 5.5): 3689.02
ACD/KOC (pH 5.5): 12439.09
ACD/LogD (pH 7.4): 5.00
ACD/BCF (pH 7.4): 3689.02
ACD/KOC (pH 7.4): 12439.09
Polar Surface Area: 26 Å2
Polarizability: 28.3±0.5 10-24cm3
Surface Tension: 28.3±3.0 dyne/cm
Molar Volume: 272.3±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) =  5.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  276.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  41.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00463  (Modified Grain method)
    Subcooled liquid VP: 0.00659 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.2849
       log Kow used: 5.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.3446 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:   2.34E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.140E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.82  (KowWin est)
  Log Kaw used:  -1.023  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.843
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6234
   Biowin2 (Non-Linear Model)     :   0.8756
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5960  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5764  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5426
   Biowin6 (MITI Non-Linear Model):   0.4349
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1192
 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):  0.879 Pa (0.00659 mm Hg)
  Log Koa (Koawin est  ): 6.843
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.41E-006 
       Octanol/air (Koa) model:  1.71E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000123 
       Mackay model           :  0.000273 
       Octanol/air (Koa) model:  0.000137 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.1396 E-12 cm3/molecule-sec
      Half-Life =     0.590 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.076 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000198 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2992
      Log Koc:  3.476 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.266E-002  L/mol-sec
  Kb Half-Life at pH 8:     128.021  days   
  Kb Half-Life at pH 7:       3.505  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.783 (BCF = 6070)
       log Kow used: 5.82 (estimated)

 Volatilization from Water:
    Henry LC:  0.00234 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       1.97  hours
    Half-Life from Model Lake :      151.5  hours   (6.312 days)

 Removal In Wastewater Treatment:
    Total removal:              91.74  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    88.46  percent
    Total to Air:                2.55  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.431           14.2         1000       
   Water     4.16            900          1000       
   Soil      48.7            1.8e+003     1000       
   Sediment  46.7            8.1e+003     0          
     Persistence Time: 1.77e+003 hr




                    

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