ChemSpider 2D Image | 3-oxo-23,24-bisnorchola-1,4-dien-22-oic acid | C22H30O3

3-oxo-23,24-bisnorchola-1,4-dien-22-oic acid

  • Molecular FormulaC22H30O3
  • Average mass342.472 Da
  • Monoisotopic mass342.219482 Da
  • ChemSpider ID146862

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(20S)-3-Oxopregna-1,4-diene-20-carboxylic acid
(2S)-2-[(8S,9S,10R,13S,14S,17R)-10,13-Dimethyl-3-oxo-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-17-yl]propanoic acid [ACD/IUPAC Name]
(2S)-2-[(8S,9S,10R,13S,14S,17R)-10,13-Dimethyl-3-oxo-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-17-yl]propansäure [German] [ACD/IUPAC Name]
20248-18-4 [RN]
3-oxo-23,24-bisnorchola-1,4-dien-22-oic acid
Acide (2S)-2-[(8S,9S,10R,13S,14S,17R)-10,13-diméthyl-3-oxo-6,7,8,9,10,11,12,13,14,15,16,17-dodécahydro-3H-cyclopenta[a]phénanthrén-17-yl]propanoïque [French] [ACD/IUPAC Name]
11-Bcpo
20-carboxy-1,4-pregnadien-3-one
3-keto-23,24-bisnorchola-1,4-dien-22-oic acid
3-keto-23,24-dinorchola-1,4-dien-22-oic acid
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 507.8±19.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 85.2±6.0 kJ/mol
Flash Point: 275.0±18.0 °C
Index of Refraction: 1.568
Molar Refractivity: 97.0±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.81
ACD/LogD (pH 5.5): 3.39
ACD/BCF (pH 5.5): 136.94
ACD/KOC (pH 5.5): 660.46
ACD/LogD (pH 7.4): 1.59
ACD/BCF (pH 7.4): 2.16
ACD/KOC (pH 7.4): 10.43
Polar Surface Area: 54 Å2
Polarizability: 38.5±0.5 10-24cm3
Surface Tension: 46.6±5.0 dyne/cm
Molar Volume: 296.4±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) =  4.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  450.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  189.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.05E-009  (Modified Grain method)
    Subcooled liquid VP: 4.78E-007 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):  1.714
       log Kow used: 4.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.7383 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 :   5.93E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.379E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.68  (KowWin est)
  Log Kaw used:  -7.615  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.295
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2962
   Biowin2 (Non-Linear Model)     :   0.0060
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3602  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4101  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2647
   Biowin6 (MITI Non-Linear Model):   0.0253
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2249
 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):  6.37E-005 Pa (4.78E-007 mm Hg)
  Log Koa (Koawin est  ): 12.295
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0471 
       Octanol/air (Koa) model:  0.484 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.63 
       Mackay model           :  0.79 
       Octanol/air (Koa) model:  0.975 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  63.5442 E-12 cm3/molecule-sec
      Half-Life =     0.168 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.020 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.312500 E-17 cm3/molecule-sec
      Half-Life =     0.873 Days (at 7E11 mol/cm3)
      Half-Life =     20.955 Hrs
   Fraction sorbed to airborne particulates (phi): 0.71 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7640
      Log Koc:  3.883 

 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: 4.68 (estimated)

 Volatilization from Water:
    Henry LC:  5.93E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.827E+006  hours   (7.613E+004 days)
    Half-Life from Model Lake : 1.993E+007  hours   (8.305E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              65.05  percent
    Total biodegradation:        0.59  percent
    Total sludge adsorption:    64.46  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       0.0117          3.39         1000       
   Water     9.91            900          1000       
   Soil      78.9            1.8e+003     1000       
   Sediment  11.2            8.1e+003     0          
     Persistence Time: 1.94e+003 hr

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