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ChemSpider 2D Image | Prorenoate | C23H32O4

Prorenoate

  • Molecular FormulaC23H32O4
  • Average mass372.498 Da
  • Monoisotopic mass372.230072 Da
  • ChemSpider ID142738
  • defined stereocentres - 8 of 8 defined stereocentres


More details:






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

3-[(1aR,5aR,5bS,7aS,8R,10aS,10bR,10cR)-8-Hydroxy-5a,7a-dimethyl-3-oxo-1,1a,3,4,5,5a,5b,6,7,7a,8,9,10,10a,10b,10c-hexadecahydrocyclopenta[a]cyclopropa[l]phenanthren-8-yl]propanoic acid [ACD/IUPAC Name]
3-[(1aR,5aR,5bS,7aS,8R,10aS,10bR,10cR)-8-Hydroxy-5a,7a-dimethyl-3-oxo-1,1a,3,4,5,5a,5b,6,7,7a,8,9,10,10a,10b,10c-hexadecahydrocyclopenta[a]cyclopropa[l]phenanthren-8-yl]propansäure [German] [ACD/IUPAC Name]
49848-01-3 [RN]
6a,7a-Dihydro-17-hydroxy-3-oxo-3'H-cyclopropa[6,7]-17a-pregna-4,6-diene-21-carboxylic Acid
Acide 3-[(1aR,5aR,5bS,7aS,8R,10aS,10bR,10cR)-8-hydroxy-5a,7a-diméthyl-3-oxo-1,1a,3,4,5,5a,5b,6,7,7a,8,9,10,10a,10b,10c-hexadécahydrocyclopenta[a]cyclopropa[l]phénanthrén-8-yl]propanoïque [French] [ACD/IUPAC Name]
Cyclopenta[a]cyclopropa[l]phenanthrene-8-propanoic acid, 1,1a,3,4,5,5a,5b,6,7,7a,8,9,10,10a,10b,10c-hexadecahydro-8-hydroxy-5a,7a-dimethyl-3-oxo-, (1aR,5aR,5bS,7aS,8R,10aS,10bR,10cR)- [ACD/Index Name]
Prorenoate
WET36J3301
3'H-Cyclopropa(6,7)pregna-4,6-diene-21-carboxylic acid, 6,7-dihydro-17-hydroxy-3-oxo-, (6α,7α,17α)-
6α,7α-Dihydro-17-hydroxy-3-oxo-3'H-cyclopropa(6,7)-17α-pregna-4,6-diene-21-carboxylic acid
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 560.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.5 mmHg at 25°C
Enthalpy of Vaporization: 96.9±6.0 kJ/mol
Flash Point: 306.8±26.6 °C
Index of Refraction: 1.594
Molar Refractivity: 101.2±0.4 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.13
ACD/LogD (pH 5.5): 2.34
ACD/BCF (pH 5.5): 21.27
ACD/KOC (pH 5.5): 171.82
ACD/LogD (pH 7.4): 0.53
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.71
Polar Surface Area: 75 Å2
Polarizability: 40.1±0.5 10-24cm3
Surface Tension: 54.7±5.0 dyne/cm
Molar Volume: 298.2±5.0 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) =  3.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  492.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  208.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.61E-012  (Modified Grain method)
    Subcooled liquid VP: 3.23E-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):  25.16
       log Kow used: 3.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13.915 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 :   2.71E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.033E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.70  (KowWin est)
  Log Kaw used:  -11.955  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.655
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0979
   Biowin2 (Non-Linear Model)     :   0.0007
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0817  (months      )
   Biowin4 (Primary Survey Model) :   3.2133  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4118
   Biowin6 (MITI Non-Linear Model):   0.0419
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1953
 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):  4.31E-008 Pa (3.23E-010 mm Hg)
  Log Koa (Koawin est  ): 15.655
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  69.7 
       Octanol/air (Koa) model:  1.11E+003 
   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 = 100.7893 E-12 cm3/molecule-sec
      Half-Life =     0.106 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.273 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   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    :  716.6
      Log Koc:  2.855 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 3.70 (estimated)

 Volatilization from Water:
    Henry LC:  2.71E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.17E+010  hours   (1.737E+009 days)
    Half-Life from Model Lake : 4.549E+011  hours   (1.895E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              18.44  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    18.21  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       0.000483        2.3          1000       
   Water     8.92            1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  1.27            1.3e+004     0          
     Persistence Time: 2.85e+003 hr




                    

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