ChemSpider 2D Image | CONIFER ACETATE | C13H24O2

CONIFER ACETATE

  • Molecular FormulaC13H24O2
  • Average mass212.329 Da
  • Monoisotopic mass212.177628 Da
  • ChemSpider ID56046

More details:






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

2-(1,1-Dimethylpropyl)cyclohexyl acetate
2-(2-Methyl-2-butanyl)cyclohexyl acetate [ACD/IUPAC Name]
2-(2-Methyl-2-butanyl)cyclohexyl-acetat [German] [ACD/IUPAC Name]
2-(2-Methylbutan-2-yl)cyclohexyl acetate
2-(TERT.-PENTYL)-CYCLOHEXYL ACETATE
267-500-0 [EINECS]
67874-72-0 [RN]
Acétate de 2-(2-méthyl-2-butanyl)cyclohexyle [French] [ACD/IUPAC Name]
CONIFER ACETATE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

4SMO7U026F [DBID]
NSC21163 [DBID]
UNII:4SMO7U026F [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 0.9±0.1 g/cm3
Boiling Point: 239.6±8.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 47.6±3.0 kJ/mol
Flash Point: 102.8±6.0 °C
Index of Refraction: 1.453
Molar Refractivity: 62.0±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.49
ACD/LogD (pH 5.5): 4.65
ACD/BCF (pH 5.5): 2010.10
ACD/KOC (pH 5.5): 8054.52
ACD/LogD (pH 7.4): 4.65
ACD/BCF (pH 7.4): 2010.10
ACD/KOC (pH 7.4): 8054.52
Polar Surface Area: 26 Å2
Polarizability: 24.6±0.5 10-24cm3
Surface Tension: 30.4±5.0 dyne/cm
Molar Volume: 229.5±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) =  4.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  250.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  21.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0266  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.404
       log Kow used: 4.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  23.559 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.31E-003  atm-m3/mole
   Group Method:   9.74E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.091E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.91  (KowWin est)
  Log Kaw used:  -1.271  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.181
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6367
   Biowin2 (Non-Linear Model)     :   0.9129
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6580  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6169  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6467
   Biowin6 (MITI Non-Linear Model):   0.6072
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0197
 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):  3.47 Pa (0.026 mm Hg)
  Log Koa (Koawin est  ): 6.181
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.65E-007 
       Octanol/air (Koa) model:  3.72E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.13E-005 
       Mackay model           :  6.92E-005 
       Octanol/air (Koa) model:  2.98E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.6511 E-12 cm3/molecule-sec
      Half-Life =     0.683 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.201 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.02E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1049
      Log Koc:  3.021 

 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 = 3.083 (BCF = 1212)
       log Kow used: 4.91 (estimated)

 Volatilization from Water:
    Henry LC:  0.000974 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      2.363  hours
    Half-Life from Model Lake :        148  hours   (6.165 days)

 Removal In Wastewater Treatment:
    Total removal:              77.98  percent
    Total biodegradation:        0.59  percent
    Total sludge adsorption:    70.18  percent
    Total to Air:                7.21  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.861           16.4         1000       
   Water     7.78            900          1000       
   Soil      76.7            1.8e+003     1000       
   Sediment  14.6            8.1e+003     0          
     Persistence Time: 1.11e+003 hr




                    

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