ChemSpider 2D Image | [(3aR,5aR,6S,7S,9aR,9bS)-6-(2-Methoxy-2-oxoethyl)-3a-methyl-3-(6-methyl-2-heptanyl)dodecahydro-1H-cyclopenta[a]naphthalen-7-yl]acetic acid | C27H46O4

[(3aR,5aR,6S,7S,9aR,9bS)-6-(2-Methoxy-2-oxoethyl)-3a-methyl-3-(6-methyl-2-heptanyl)dodecahydro-1H-cyclopenta[a]naphthalen-7-yl]acetic acid

  • Molecular FormulaC27H46O4
  • Average mass434.652 Da
  • Monoisotopic mass434.339600 Da
  • ChemSpider ID2338335
  • defined stereocentres - 6 of 8 defined stereocentres


More details:






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

[(3aR,5aR,6S,7S,9aR,9bS)-6-(2-Methoxy-2-oxoethyl)-3a-methyl-3-(6-methyl-2-heptanyl)dodecahydro-1H-cyclopenta[a]naphthalen-7-yl]acetic acid [ACD/IUPAC Name]
[(3aR,5aR,6S,7S,9aR,9bS)-6-(2-Methoxy-2-oxoethyl)-3a-methyl-3-(6-methyl-2-heptanyl)dodecahydro-1H-cyclopenta[a]naphthalin-7-yl]essigsäure [German] [ACD/IUPAC Name]
1H-Benz[e]indene-6,7-diacetic acid, 3-(1,5-dimethylhexyl)dodecahydro-3a-methyl-, 6-methyl ester, (3aR,5aR,6S,7S,9aR,9bS)- [ACD/Index Name]
Acide [(3aR,5aR,6S,7S,9aR,9bS)-6-(2-méthoxy-2-oxoéthyl)-3a-méthyl-3-(6-méthyl-2-heptanyl)dodécahydro-1H-cyclopenta[a]naphtalén-7-yl]acétique [French] [ACD/IUPAC Name]
[(3aR,5aR,6S,7S,9aR,9bS)-6-(2-methoxy-2-oxoethyl)-3a-methyl-3-(6-methylheptan-2-yl)-dodecahydrocyclopenta[a]naphthalen-7-yl]acetic acid
1178-00-3 [RN]
2,3-secocholestan-2,3-dioic acid
2-[(3aR,5aR,6S,7S,9aR,9bS)-6-(2-methoxy-2-oxoethyl)-3a-methyl-3-(6-methylheptan-2-yl)-dodecahydro-1H-cyclopenta[a]naphthalen-7-yl]acetic acid
Seco-CDA

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

Density: 1.0±0.1 g/cm3
Boiling Point: 528.6±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 87.9±6.0 kJ/mol
Flash Point: 164.1±16.1 °C
Index of Refraction: 1.487
Molar Refractivity: 124.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 8.71
ACD/LogD (pH 5.5): 7.05
ACD/BCF (pH 5.5): 82442.66
ACD/KOC (pH 5.5): 65181.18
ACD/LogD (pH 7.4): 5.24
ACD/BCF (pH 7.4): 1304.79
ACD/KOC (pH 7.4): 1031.60
Polar Surface Area: 64 Å2
Polarizability: 49.3±0.5 10-24cm3
Surface Tension: 35.0±3.0 dyne/cm
Molar Volume: 432.2±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) =  8.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  489.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  205.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.25E-010  (Modified Grain method)
    Subcooled liquid VP: 5.12E-008 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):  0.0002457
       log Kow used: 8.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00036468 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.56E-008  atm-m3/mole
   Group Method:   2.56E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.455E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.52  (KowWin est)
  Log Kaw used:  -5.510  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.030
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6036
   Biowin2 (Non-Linear Model)     :   0.4591
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5313  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6817  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3523
   Biowin6 (MITI Non-Linear Model):   0.0337
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2225
 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):  6.83E-006 Pa (5.12E-008 mm Hg)
  Log Koa (Koawin est  ): 14.030
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.439 
       Octanol/air (Koa) model:  26.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.941 
       Mackay model           :  0.972 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  38.7070 E-12 cm3/molecule-sec
      Half-Life =     0.276 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.316 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.957 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.303E+005
      Log Koc:  5.362 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.942E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.131  years  
  Kb Half-Life at pH 7:      11.311  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.000 (BCF = 10)
       log Kow used: 8.52 (estimated)

 Volatilization from Water:
    Henry LC:  2.56E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 4.768E+005  hours   (1.987E+004 days)
    Half-Life from Model Lake : 5.202E+006  hours   (2.167E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.0527          6.63         1000       
   Water     1.77            900          1000       
   Soil      33.3            1.8e+003     1000       
   Sediment  64.8            8.1e+003     0          
     Persistence Time: 3.47e+003 hr




                    

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