ChemSpider 2D Image | (1,2,2,3-Tetramethylcyclopentyl)methyl acetate | C12H22O2

(1,2,2,3-Tetramethylcyclopentyl)methyl acetate

  • Molecular FormulaC12H22O2
  • Average mass198.302 Da
  • Monoisotopic mass198.161987 Da
  • ChemSpider ID2031979

More details:

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

(1,2,2,3-Tetramethylcyclopentyl)methyl acetate [ACD/IUPAC Name]
(1,2,2,3-Tetramethylcyclopentyl)methyl-acetat [German] [ACD/IUPAC Name]
Acétate de (1,2,2,3-tétraméthylcyclopentyl)méthyle [French] [ACD/IUPAC Name]
Cyclopentanemethanol, 1,2,2,3-tetramethyl-, acetate [ACD/Index Name]
(1,2,2,3-tetramethylcyclopentyl)methyl acetate (en)
681467-13-0 [RN]
MFCD01111188

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

    Density: 0.9±0.1 g/cm3
    Boiling Point: 215.4±8.0 °C at 760 mmHg
    Vapour Pressure: 0.1±0.4 mmHg at 25°C
    Enthalpy of Vaporization: 45.2±3.0 kJ/mol
    Flash Point: 83.5±9.7 °C
    Index of Refraction: 1.428
    Molar Refractivity: 57.4±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.27
    ACD/LogD (pH 5.5): 4.34
    ACD/BCF (pH 5.5): 1163.78
    ACD/KOC (pH 5.5): 5446.91
    ACD/LogD (pH 7.4): 4.34
    ACD/BCF (pH 7.4): 1163.78
    ACD/KOC (pH 7.4): 5446.91
    Polar Surface Area: 26 Å2
    Polarizability: 22.8±0.5 10-24cm3
    Surface Tension: 28.4±3.0 dyne/cm
    Molar Volume: 223.1±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) =  4.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  224.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  30.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0866  (Modified Grain method)
    Subcooled liquid VP: 0.0977 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):  8.034
       log Kow used: 4.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  43.056 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:   4.99E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.813E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.38  (KowWin est)
  Log Kaw used:  -1.393  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.773
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4595
   Biowin2 (Non-Linear Model)     :   0.6955
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4769  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4837  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7045
   Biowin6 (MITI Non-Linear Model):   0.7140
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2330
 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):  13 Pa (0.0977 mm Hg)
  Log Koa (Koawin est  ): 5.773
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.3E-007 
       Octanol/air (Koa) model:  1.46E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.32E-006 
       Mackay model           :  1.84E-005 
       Octanol/air (Koa) model:  1.16E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.2365 E-12 cm3/molecule-sec
      Half-Life =     1.715 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.581 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.34E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  458.6
      Log Koc:  2.661 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.997E-002  L/mol-sec
  Kb Half-Life at pH 8:     200.716  days   
  Kb Half-Life at pH 7:       5.495  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.676 (BCF = 474.6)
       log Kow used: 4.38 (estimated)

 Volatilization from Water:
    Henry LC:  0.000499 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      3.089  hours
    Half-Life from Model Lake :      151.8  hours   (6.324 days)

 Removal In Wastewater Treatment:
    Total removal:              56.02  percent
    Total biodegradation:        0.42  percent
    Total sludge adsorption:    46.49  percent
    Total to Air:                9.12  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.82            41.2         1000       
   Water     9.54            900          1000       
   Soil      83.2            1.8e+003     1000       
   Sediment  5.44            8.1e+003     0          
     Persistence Time: 1.02e+003 hr

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