ChemSpider 2D Image | 6,7-Secocholest-4-ene-6,7-dioic acid, 3-oxo- | C27H42O5

6,7-Secocholest-4-ene-6,7-dioic acid, 3-oxo-

  • Molecular FormulaC27H42O5
  • Average mass446.619 Da
  • Monoisotopic mass446.303223 Da
  • ChemSpider ID20147989

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(1R,3aS,4S,5S,7aR)-5-[(1R)-2-Carboxy-1-methyl-4-oxo-2-cyclohexen-1-yl]-7a-methyl-1-[(2R)-6-methyl-2-heptanyl]octahydro-1H-inden-4-carbonsäure [German] [ACD/IUPAC Name]
(1R,3aS,4S,5S,7aR)-5-[(1R)-2-Carboxy-1-methyl-4-oxo-2-cyclohexen-1-yl]-7a-methyl-1-[(2R)-6-methyl-2-heptanyl]octahydro-1H-indene-4-carboxylic acid [ACD/IUPAC Name]
1H-Indene-4-carboxylic acid, 5-[(1R)-2-carboxy-1-methyl-4-oxo-2-cyclohexen-1-yl]-1-[(1R)-1,5-dimethylhexyl]octahydro-7a-methyl-, (1R,3aS,4S,5S,7aR)- [ACD/Index Name]
6,7-Secocholest-4-ene-6,7-dioic acid, 3-oxo-
Acide (1R,3aS,4S,5S,7aR)-5-[(1R)-2-carboxy-1-méthyl-4-oxo-2-cyclohexén-1-yl]-7a-méthyl-1-[(2R)-6-méthyl-2-heptanyl]octahydro-1H-indène-4-carboxylique [French] [ACD/IUPAC Name]
469-04-5 [RN]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 579.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.5 mmHg at 25°C
Enthalpy of Vaporization: 94.7±6.0 kJ/mol
Flash Point: 318.1±26.6 °C
Index of Refraction: 1.527
Molar Refractivity: 123.4±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 7.25
ACD/LogD (pH 5.5): 3.33
ACD/BCF (pH 5.5): 35.85
ACD/KOC (pH 5.5): 58.66
ACD/LogD (pH 7.4): 1.71
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.39
Polar Surface Area: 92 Å2
Polarizability: 48.9±0.5 10-24cm3
Surface Tension: 44.6±3.0 dyne/cm
Molar Volume: 401.3±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) =  7.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  566.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  243.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.33E-012  (Modified Grain method)
    Subcooled liquid VP: 5.45E-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):  0.0006189
       log Kow used: 7.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0024973 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.53E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.212E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.96  (KowWin est)
  Log Kaw used:  -11.841  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.801
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3193
   Biowin2 (Non-Linear Model)     :   0.0026
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4947  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6454  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2220
   Biowin6 (MITI Non-Linear Model):   0.0127
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1381
 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):  7.27E-008 Pa (5.45E-010 mm Hg)
  Log Koa (Koawin est  ): 19.801
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  41.3 
       Octanol/air (Koa) model:  1.55E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  59.2193 E-12 cm3/molecule-sec
      Half-Life =     0.181 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.167 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   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    :  3.582E+005
      Log Koc:  5.554 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.000 (BCF = 10)
       log Kow used: 7.96 (estimated)

 Volatilization from Water:
    Henry LC:  3.53E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.505E+010  hours   (1.461E+009 days)
    Half-Life from Model Lake : 3.824E+011  hours   (1.593E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              94.01  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.24  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       0.000311        4.22         1000       
   Water     1.61            900          1000       
   Soil      40.2            1.8e+003     1000       
   Sediment  58.2            8.1e+003     0          
     Persistence Time: 4.08e+003 hr

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