ChemSpider 2D Image | 2571 | C22H30O4

2571

  • Molecular FormulaC22H30O4
  • Average mass358.471 Da
  • Monoisotopic mass358.214417 Da
  • ChemSpider ID570976
  • defined stereocentres - 6 of 6 defined stereocentres


More details:






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

17-Hydroxy-3-oxo-17a-pregna-4,6-diene-21-carboxylic Acid
17-Hydroxy-3-oxo-17α-pregna-4,6-diene-21-carboxylic acid
223-963-0 [EINECS]
2571
3-((8R,9S,10R,13S,14S,17R)-17-HYDROXY-10,13-DIMETHYL-3-OXO-2,3,8,9,10,11,12,13,14,15,16,17-DODECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-17-YL)PROPANOIC ACID
3-[(8R,9S,10R,13S,14S,17R)-17-Hydroxy-10,13-dimethyl-3-oxo-2,3,8,9,10,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid [ACD/IUPAC Name]
3-[(8R,9S,10R,13S,14S,17R)-17-Hydroxy-10,13-dimethyl-3-oxo-2,3,8,9,10,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propansäure [German] [ACD/IUPAC Name]
4138-96-9 [RN]
87UG89VA9K
Acide 3-[(8R,9S,10R,13S,14S,17R)-17-hydroxy-10,13-diméthyl-3-oxo-2,3,8,9,10,11,12,13,14,15,16,17-dodécahydro-1H-cyclopenta[a]phénanthrén-17-yl]propanoïque [French] [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Prestwick0_000148 [DBID]
Prestwick1_000148 [DBID]
SPBio_002195 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 563.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.5 mmHg at 25°C
Enthalpy of Vaporization: 97.4±6.0 kJ/mol
Flash Point: 308.9±26.6 °C
Index of Refraction: 1.588
Molar Refractivity: 98.6±0.4 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.78
ACD/LogD (pH 5.5): 1.85
ACD/BCF (pH 5.5): 9.14
ACD/KOC (pH 5.5): 93.76
ACD/LogD (pH 7.4): 0.05
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.48
Polar Surface Area: 75 Å2
Polarizability: 39.1±0.5 10-24cm3
Surface Tension: 53.4±5.0 dyne/cm
Molar Volume: 292.9±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) =  3.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  485.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  205.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.21E-012  (Modified Grain method)
    Subcooled liquid VP: 5.11E-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):  73.72
       log Kow used: 3.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  61.02 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 :   3.31E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.973E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.25  (KowWin est)
  Log Kaw used:  -11.869  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.119
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1046
   Biowin2 (Non-Linear Model)     :   0.0009
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1127  (months      )
   Biowin4 (Primary Survey Model) :   3.2336  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4213
   Biowin6 (MITI Non-Linear Model):   0.0664
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3012
 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):  6.81E-008 Pa (5.11E-010 mm Hg)
  Log Koa (Koawin est  ): 15.119
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  44 
       Octanol/air (Koa) model:  323 
   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 = 197.9436 E-12 cm3/molecule-sec
      Half-Life =     0.054 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.648 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.265000 E-17 cm3/molecule-sec
      Half-Life =     0.218 Days (at 7E11 mol/cm3)
      Half-Life =      5.224 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    :  388.6
      Log Koc:  2.589 

 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: 3.25 (estimated)

 Volatilization from Water:
    Henry LC:  3.31E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.349E+010  hours   (1.395E+009 days)
    Half-Life from Model Lake : 3.653E+011  hours   (1.522E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               8.47  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.33  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       0.000379        1.04         1000       
   Water     9.84            1.44e+003    1000       
   Soil      89.7            2.88e+003    1000       
   Sediment  0.452           1.3e+004     0          
     Persistence Time: 2.74e+003 hr




                    

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