ChemSpider 2D Image | AF7117000 | C12H22O2

AF7117000

  • Molecular FormulaC12H22O2
  • Average mass198.302 Da
  • Monoisotopic mass198.161987 Da
  • ChemSpider ID33188

More details:

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

250-954-9 [EINECS]
32210-23-4 [RN]
4-(2-Methyl-2-propanyl)cyclohexyl acetate [ACD/IUPAC Name]
4-(2-Methyl-2-propanyl)cyclohexyl-acetat [German] [ACD/IUPAC Name]
4-TERT-BUTYLCYCLOHEXANYL ACETATE, TRANS-
4-tert-Butylcyclohexyl acetate
4-TERT-BUTYLCYCLOHEXYL ACETATE, CIS-
4-tert-Butylcyclohexyl acetate, mixture of cis and trans
Acétate de 4-(2-méthyl-2-propanyl)cyclohexyle [French] [ACD/IUPAC Name]
AF7117000
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

347736_ALDRICH [DBID]
AI3-36523 [DBID]
ATR4EHD017 [DBID]
JN4PL52AKL [DBID]
NSC 163103 [DBID]
NSC163103 [DBID]
W507318_ALDRICH [DBID]

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

    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: 100.0±0.0 °C
    Index of Refraction: 1.451
    Molar Refractivity: 57.4±0.4 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: 22.7±0.5 10-24cm3
    Surface Tension: 30.0±5.0 dyne/cm
    Molar Volume: 213.1±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) =  4.42
    Log Kow (Exper. database match) =  4.80
       Exper. Ref:  US EPA (2004)

 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)
    MP  (exp database):  -50 deg C
    BP  (exp database):  228 @ 25 mm Hg deg C
    VP  (exp database):  7.50E-03 mm Hg at 20 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3.552
       log Kow used: 4.80 (expkow database)
       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:   6.89E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.032E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.80  (exp database)
  Log Kaw used:  -1.393  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.193
      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):  1 Pa (0.0075 mm Hg)
  Log Koa (Koawin est  ): 6.193
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3E-006 
       Octanol/air (Koa) model:  3.83E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000108 
       Mackay model           :  0.00024 
       Octanol/air (Koa) model:  3.06E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.5023 E-12 cm3/molecule-sec
      Half-Life =     0.738 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.850 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000174 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  517.4
      Log Koc:  2.714 

 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 = 2.996 (BCF = 990.8)
       log Kow used: 4.80 (expkow database)

 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:              73.73  percent
    Total biodegradation:        0.57  percent
    Total sludge adsorption:    66.59  percent
    Total to Air:                6.56  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.927           17.7         1000       
   Water     8.32            900          1000       
   Soil      78.5            1.8e+003     1000       
   Sediment  12.3            8.1e+003     0          
     Persistence Time: 1.09e+003 hr

    Click to predict properties on the Chemicalize site


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