ChemSpider 2D Image | 3-Methyl-4-(2,2,6-trimethylcyclohexyl)-2-butanyl acetate | C16H30O2

3-Methyl-4-(2,2,6-trimethylcyclohexyl)-2-butanyl acetate

  • Molecular FormulaC16H30O2
  • Average mass254.408 Da
  • Monoisotopic mass254.224579 Da
  • ChemSpider ID97484

More details:

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

262-118-0 [EINECS]
3-Methyl-4-(2,2,6-trimethylcyclohexyl)-2-butanyl acetate [ACD/IUPAC Name]
3-Methyl-4-(2,2,6-trimethylcyclohexyl)-2-butanyl-acetat [German] [ACD/IUPAC Name]
60241-55-6 [RN]
Acétate de 3-méthyl-4-(2,2,6-triméthylcyclohexyl)-2-butanyle [French] [ACD/IUPAC Name]
Cyclohexanepropanol, α,β,2,2,6-pentamethyl-, acetate [ACD/Index Name]
3-[(2,2,6-TRIMETHYLCYCLOHEXYL)METHYL]BUTAN-2-YL ACETATE
iso-Methyl tetrahydroionyl acetate
ISO-METHYLTETRAHYDROIONYLACETATE
Methyltetrahydroionyl acetate
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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: 275.3±8.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 51.4±3.0 kJ/mol
Flash Point: 123.8±9.7 °C
Index of Refraction: 1.438
Molar Refractivity: 75.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 6.05
ACD/LogD (pH 5.5): 5.27
ACD/BCF (pH 5.5): 5985.31
ACD/KOC (pH 5.5): 17588.58
ACD/LogD (pH 7.4): 5.27
ACD/BCF (pH 7.4): 5985.31
ACD/KOC (pH 7.4): 17588.58
Polar Surface Area: 26 Å2
Polarizability: 30.1±0.5 10-24cm3
Surface Tension: 28.0±3.0 dyne/cm
Molar Volume: 289.2±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) =  6.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  283.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  41.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00333  (Modified Grain method)
    Subcooled liquid VP: 0.00473 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):  0.1048
       log Kow used: 6.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2076 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.08E-003  atm-m3/mole
   Group Method:   3.97E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.064E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.24  (KowWin est)
  Log Kaw used:  -0.900  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.140
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6167
   Biowin2 (Non-Linear Model)     :   0.8522
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5650  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5562  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4012
   Biowin6 (MITI Non-Linear Model):   0.2356
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3906
 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):  0.631 Pa (0.00473 mm Hg)
  Log Koa (Koawin est  ): 7.140
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.76E-006 
       Octanol/air (Koa) model:  3.39E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000172 
       Mackay model           :  0.00038 
       Octanol/air (Koa) model:  0.000271 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.8288 E-12 cm3/molecule-sec
      Half-Life =     0.539 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.473 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000276 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4946
      Log Koc:  3.694 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.805E-003  L/mol-sec
  Kb Half-Life at pH 8:       7.829  years  
  Kb Half-Life at pH 7:      78.287  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.105 (BCF = 1.273e+004)
       log Kow used: 6.24 (estimated)

 Volatilization from Water:
    Henry LC:  0.00397 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.863  hours
    Half-Life from Model Lake :      154.1  hours   (6.42 days)

 Removal In Wastewater Treatment:
    Total removal:              93.23  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    90.82  percent
    Total to Air:                1.67  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.283           12.9         1000       
   Water     2.97            900          1000       
   Soil      38.1            1.8e+003     1000       
   Sediment  58.7            8.1e+003     0          
     Persistence Time: 2.27e+003 hr

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