ChemSpider 2D Image | (1,2,2,3-Tetramethylcyclopentyl)methyl 3-phenylpropanoate | C19H28O2

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

  • Molecular FormulaC19H28O2
  • Average mass288.424 Da
  • Monoisotopic mass288.208923 Da
  • ChemSpider ID2031991

More details:

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

(1,2,2,3-Tetramethylcyclopentyl)methyl 3-phenylpropanoate [ACD/IUPAC Name]
(1,2,2,3-Tetramethylcyclopentyl)methyl-3-phenylpropanoat [German] [ACD/IUPAC Name]
3-Phénylpropanoate de (1,2,2,3-tétraméthylcyclopentyl)méthyle [French] [ACD/IUPAC Name]
Benzenepropanoic acid, (1,2,2,3-tetramethylcyclopentyl)methyl ester [ACD/Index Name]
(1,2,2,3-tetramethylcyclopentyl)methyl 3-phenylpropanoate (en)
681467-18-5 [RN]
AC1MBHJQ
AGN-PC-0KKHT9
AKOS004906050
MFCD01111200

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 358.0±11.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 60.3±3.0 kJ/mol
    Flash Point: 105.7±17.6 °C
    Index of Refraction: 1.488
    Molar Refractivity: 86.6±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 6.35
    ACD/LogD (pH 5.5): 5.63
    ACD/BCF (pH 5.5): 11202.73
    ACD/KOC (pH 5.5): 27548.31
    ACD/LogD (pH 7.4): 5.63
    ACD/BCF (pH 7.4): 11202.73
    ACD/KOC (pH 7.4): 27548.31
    Polar Surface Area: 26 Å2
    Polarizability: 34.3±0.5 10-24cm3
    Surface Tension: 34.3±3.0 dyne/cm
    Molar Volume: 300.3±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) =  6.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  348.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  109.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.08E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000142 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):  0.03417
       log Kow used: 6.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.066788 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.06E-004  atm-m3/mole
   Group Method:   1.47E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.310E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.58  (KowWin est)
  Log Kaw used:  -2.363  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.943
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5993
   Biowin2 (Non-Linear Model)     :   0.8724
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2249  (months      )
   Biowin4 (Primary Survey Model) :   3.2900  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4708
   Biowin6 (MITI Non-Linear Model):   0.3099
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5082
 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):  0.0189 Pa (0.000142 mm Hg)
  Log Koa (Koawin est  ): 8.943
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000158 
       Octanol/air (Koa) model:  0.000215 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00569 
       Mackay model           :  0.0125 
       Octanol/air (Koa) model:  0.0169 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.5444 E-12 cm3/molecule-sec
      Half-Life =     0.853 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.232 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0091 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.564E+004
      Log Koc:  4.552 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.660E-002  L/mol-sec
  Kb Half-Life at pH 8:     301.566  days   
  Kb Half-Life at pH 7:       8.256  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.370 (BCF = 2.342e+004)
       log Kow used: 6.58 (estimated)

 Volatilization from Water:
    Henry LC:  1.47E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      69.38  hours   (2.891 days)
    Half-Life from Model Lake :      899.2  hours   (37.47 days)

 Removal In Wastewater Treatment:
    Total removal:              93.54  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.76  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.172           20.5         1000       
   Water     1.87            1.44e+003    1000       
   Soil      31.8            2.88e+003    1000       
   Sediment  66.1            1.3e+004     0          
     Persistence Time: 4.38e+003 hr

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