ChemSpider 2D Image | (1,2,2,3-Tetramethylcyclopentyl)methyl phenylacetate | C18H26O2

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

  • Molecular FormulaC18H26O2
  • Average mass274.398 Da
  • Monoisotopic mass274.193268 Da
  • ChemSpider ID2031997

More details:

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

(1,2,2,3-Tetramethylcyclopentyl)methyl phenylacetate [ACD/IUPAC Name]
(1,2,2,3-Tetramethylcyclopentyl)methyl-phenylacetat [German] [ACD/IUPAC Name]
Benzeneacetic acid, (1,2,2,3-tetramethylcyclopentyl)methyl ester [ACD/Index Name]
Phénylacétate de (1,2,2,3-tétraméthylcyclopentyl)méthyle [French] [ACD/IUPAC Name]
(1,2,2,3-tetramethylcyclopentyl)methyl 2-phenylacetate
(1,2,2,3-tetramethylcyclopentyl)methyl phenylacetate (en)
681467-21-0 [RN]
AC1MBHK8
AGN-PC-0KKHTF
AKOS004906070
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.0±0.1 g/cm3
    Boiling Point: 340.8±11.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 58.4±3.0 kJ/mol
    Flash Point: 104.7±17.6 °C
    Index of Refraction: 1.489
    Molar Refractivity: 81.9±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 6.06
    ACD/LogD (pH 5.5): 5.68
    ACD/BCF (pH 5.5): 12252.95
    ACD/KOC (pH 5.5): 29373.17
    ACD/LogD (pH 7.4): 5.68
    ACD/BCF (pH 7.4): 12252.95
    ACD/KOC (pH 7.4): 29373.17
    Polar Surface Area: 26 Å2
    Polarizability: 32.5±0.5 10-24cm3
    Surface Tension: 34.4±3.0 dyne/cm
    Molar Volume: 283.8±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) =  6.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  336.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  101.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.87E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000271 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):  0.108
       log Kow used: 6.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.21881 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.99E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.628E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.09  (KowWin est)
  Log Kaw used:  -2.486  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.576
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6060
   Biowin2 (Non-Linear Model)     :   0.8930
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2559  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3103  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4631
   Biowin6 (MITI Non-Linear Model):   0.3047
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5342
 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):  0.0361 Pa (0.000271 mm Hg)
  Log Koa (Koawin est  ): 8.576
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.3E-005 
       Octanol/air (Koa) model:  9.25E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00299 
       Mackay model           :  0.0066 
       Octanol/air (Koa) model:  0.00734 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.7180 E-12 cm3/molecule-sec
      Half-Life =     1.101 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.208 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00479 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.932E+004
      Log Koc:  4.286 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.700E-002  L/mol-sec
  Kb Half-Life at pH 8:     119.724  days   
  Kb Half-Life at pH 7:       3.278  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.991 (BCF = 9803)
       log Kow used: 6.09 (estimated)

 Volatilization from Water:
    Henry LC:  7.99E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      13.83  hours
    Half-Life from Model Lake :      289.8  hours   (12.07 days)

 Removal In Wastewater Treatment:
    Total removal:              92.51  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.68  percent
    Total to Air:                0.07  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.409           26.4         1000       
   Water     3.62            900          1000       
   Soil      36              1.8e+003     1000       
   Sediment  60              8.1e+003     0          
     Persistence Time: 2.41e+003 hr

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