ChemSpider 2D Image | 2-(1-Acetoxyethyl)-5-(6-hydroxy-8a-methyl-1-oxodecahydro-2-naphthalenyl)-1-methylcyclopentanecarboxylic acid | C22H34O6

2-(1-Acetoxyethyl)-5-(6-hydroxy-8a-methyl-1-oxodecahydro-2-naphthalenyl)-1-methylcyclopentanecarboxylic acid

  • Molecular FormulaC22H34O6
  • Average mass394.502 Da
  • Monoisotopic mass394.235535 Da
  • ChemSpider ID236850

More details:

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

2-(1-Acetoxyethyl)-5-(6-hydroxy-8a-methyl-1-oxodecahydro-2-naphthalenyl)-1-methylcyclopentanecarboxylic acid [ACD/IUPAC Name]
2-(1-Acetoxyethyl)-5-(6-hydroxy-8a-methyl-1-oxodecahydro-2-naphthalinyl)-1-methylcyclopentancarbonsäure [German] [ACD/IUPAC Name]
Acide 2-(1-acétoxyéthyl)-5-(6-hydroxy-8a-méthyl-1-oxodécahydro-2-naphtalényl)-1-méthylcyclopentanecarboxylique [French] [ACD/IUPAC Name]
Cyclopentanecarboxylic acid, 2-[1-(acetyloxy)ethyl]-5-(decahydro-6-hydroxy-8a-methyl-1-oxo-2-naphthalenyl)-1-methyl- [ACD/Index Name]
2-[1-(ACETYLOXY)ETHYL]-5-(6-HYDROXY-8A-METHYL-1-OXODECAHYDRONAPHTHALEN-2-YL)-1-METHYLCYCLOPENTANECARBOXYLIC ACID
41005-35-0 [RN]
41287-62-1 [RN]

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

NSC110338 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 535.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.2 mmHg at 25°C
Enthalpy of Vaporization: 93.4±6.0 kJ/mol
Flash Point: 179.4±23.6 °C
Index of Refraction: 1.531
Molar Refractivity: 102.6±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.32
ACD/LogD (pH 5.5): 1.59
ACD/BCF (pH 5.5): 5.80
ACD/KOC (pH 5.5): 68.70
ACD/LogD (pH 7.4): -0.22
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.09
Polar Surface Area: 101 Å2
Polarizability: 40.7±0.5 10-24cm3
Surface Tension: 47.9±3.0 dyne/cm
Molar Volume: 331.8±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) =  3.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  506.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  215.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.08E-012  (Modified Grain method)
    Subcooled liquid VP: 1.17E-010 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):  21.97
       log Kow used: 3.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  215.25 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.56E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.552E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.61  (KowWin est)
  Log Kaw used:  -13.980  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.590
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6043
   Biowin2 (Non-Linear Model)     :   0.3425
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5454  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6934  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6288
   Biowin6 (MITI Non-Linear Model):   0.1597
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8599
 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):  1.56E-008 Pa (1.17E-010 mm Hg)
  Log Koa (Koawin est  ): 17.590
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  192 
       Octanol/air (Koa) model:  9.55E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  53.9504 E-12 cm3/molecule-sec
      Half-Life =     0.198 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.379 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  51.92
      Log Koc:  1.715 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.082E-002  L/mol-sec
  Kb Half-Life at pH 8:      88.325  days   
  Kb Half-Life at pH 7:       2.418  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 3.61 (estimated)

 Volatilization from Water:
    Henry LC:  2.56E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.543E+012  hours   (1.893E+011 days)
    Half-Life from Model Lake : 4.956E+013  hours   (2.065E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              15.79  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    15.58  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       2.04e-005       4.76         1000       
   Water     11.4            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  1.08            8.1e+003     0          
     Persistence Time: 1.85e+003 hr

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