ChemSpider 2D Image | Ethyl 5-hydroxy-2-methyl-3-oxo-6-(2,2,3-trimethyl-3-cyclopenten-1-yl)hexanoate | C17H28O4

Ethyl 5-hydroxy-2-methyl-3-oxo-6-(2,2,3-trimethyl-3-cyclopenten-1-yl)hexanoate

  • Molecular FormulaC17H28O4
  • Average mass296.402 Da
  • Monoisotopic mass296.198761 Da
  • ChemSpider ID2036318

More details:






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

3-Cyclopentene-1-hexanoic acid, δ-hydroxy-α,2,2,3-tetramethyl-β-oxo-, ethyl ester [ACD/Index Name]
5-Hydroxy-2-méthyl-3-oxo-6-(2,2,3-triméthyl-3-cyclopentén-1-yl)hexanoate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 5-hydroxy-2-methyl-3-oxo-6-(2,2,3-trimethyl-3-cyclopenten-1-yl)hexanoate [ACD/IUPAC Name]
Ethyl-5-hydroxy-2-methyl-3-oxo-6-(2,2,3-trimethyl-3-cyclopenten-1-yl)hexanoat [German] [ACD/IUPAC Name]
886356-34-9 [RN]
AC1MBRJD
AGN-PC-0KKKIS
AKOS004909932
ethyl 5-hydroxy-2-methyl-3-oxo-6-(2,2,3-trimethylcyclopent-3-en-1-yl)hexanoate

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

Density: 1.0±0.1 g/cm3
Boiling Point: 389.0±17.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 73.8±6.0 kJ/mol
Flash Point: 129.8±14.4 °C
Index of Refraction: 1.475
Molar Refractivity: 81.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.32
ACD/LogD (pH 5.5): 3.72
ACD/BCF (pH 5.5): 393.91
ACD/KOC (pH 5.5): 2508.35
ACD/LogD (pH 7.4): 3.72
ACD/BCF (pH 7.4): 393.88
ACD/KOC (pH 7.4): 2508.19
Polar Surface Area: 64 Å2
Polarizability: 32.4±0.5 10-24cm3
Surface Tension: 34.4±3.0 dyne/cm
Molar Volume: 290.4±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) =  3.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  369.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  126.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.42E-007  (Modified Grain method)
    Subcooled liquid VP: 1.45E-006 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):  88.3
       log Kow used: 3.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  326.89 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.92E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.272E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.13  (KowWin est)
  Log Kaw used:  -8.616  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.746
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7622
   Biowin2 (Non-Linear Model)     :   0.8607
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6097  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6028  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6079
   Biowin6 (MITI Non-Linear Model):   0.4933
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3911
 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):  0.000193 Pa (1.45E-006 mm Hg)
  Log Koa (Koawin est  ): 11.746
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0155 
       Octanol/air (Koa) model:  0.137 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.359 
       Mackay model           :  0.554 
       Octanol/air (Koa) model:  0.916 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 128.0457 E-12 cm3/molecule-sec
      Half-Life =     0.084 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.002 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Fraction sorbed to airborne particulates (phi): 0.457 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  50.45
      Log Koc:  1.703 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.371E-002  L/mol-sec
  Kb Half-Life at pH 8:     183.520  days   
  Kb Half-Life at pH 7:       5.024  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.711 (BCF = 51.41)
       log Kow used: 3.13 (estimated)

 Volatilization from Water:
    Henry LC:  5.92E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.703E+007  hours   (7.095E+005 days)
    Half-Life from Model Lake : 1.857E+008  hours   (7.74E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               6.96  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.83  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       0.000723        1.3          1000       
   Water     12.5            900          1000       
   Soil      87.1            1.8e+003     1000       
   Sediment  0.381           8.1e+003     0          
     Persistence Time: 1.78e+003 hr




                    

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