ChemSpider 2D Image | (3alpha,9xi,14xi)-3-Hydroxypregna-5,16-dien-20-one | C21H30O2

(3α,9ξ,14ξ)-3-Hydroxypregna-5,16-dien-20-one

  • Molecular FormulaC21H30O2
  • Average mass314.462 Da
  • Monoisotopic mass314.224579 Da
  • ChemSpider ID17467038

  • defined stereocentres - 4 of 6 defined stereocentres

More details:

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

(3α,9ξ,14ξ)-3-Hydroxypregna-5,16-dien-20-on [German] [ACD/IUPAC Name]
(3α,9ξ,14ξ)-3-Hydroxypregna-5,16-dien-20-one [ACD/IUPAC Name]
(3α,9ξ,14ξ)-3-Hydroxyprégna-5,16-dién-20-one [French] [ACD/IUPAC Name]
Pregna-5,16-dien-20-one, 3-hydroxy-, (3α,9ξ,14ξ)- [ACD/Index Name]
1-[(3R,8R,10R,13S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 456.6±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.5 mmHg at 25°C
    Enthalpy of Vaporization: 82.7±6.0 kJ/mol
    Flash Point: 194.4±21.3 °C
    Index of Refraction: 1.565
    Molar Refractivity: 92.1±0.4 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 4.28
    ACD/LogD (pH 5.5): 4.07
    ACD/BCF (pH 5.5): 731.71
    ACD/KOC (pH 5.5): 3907.47
    ACD/LogD (pH 7.4): 4.07
    ACD/BCF (pH 7.4): 731.71
    ACD/KOC (pH 7.4): 3907.47
    Polar Surface Area: 37 Å2
    Polarizability: 36.5±0.5 10-24cm3
    Surface Tension: 44.0±5.0 dyne/cm
    Molar Volume: 282.6±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) =  4.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  403.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  154.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.88E-009  (Modified Grain method)
    Subcooled liquid VP: 1.44E-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):  10.45
       log Kow used: 4.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10.437 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.45E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.724E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.09  (KowWin est)
  Log Kaw used:  -6.579  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.669
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3955
   Biowin2 (Non-Linear Model)     :   0.0142
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2175  (months      )
   Biowin4 (Primary Survey Model) :   3.1944  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3922
   Biowin6 (MITI Non-Linear Model):   0.0651
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1596
 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):  1.92E-005 Pa (1.44E-007 mm Hg)
  Log Koa (Koawin est  ): 10.669
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.156 
       Octanol/air (Koa) model:  0.0115 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.849 
       Mackay model           :  0.926 
       Octanol/air (Koa) model:  0.478 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 194.1749 E-12 cm3/molecule-sec
      Half-Life =     0.055 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.661 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    10.465000 E-17 cm3/molecule-sec
      Half-Life =     0.110 Days (at 7E11 mol/cm3)
      Half-Life =      2.628 Hrs
   Fraction sorbed to airborne particulates (phi): 0.888 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4273
      Log Koc:  3.631 

 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 = 2.451 (BCF = 282.7)
       log Kow used: 4.09 (estimated)

 Volatilization from Water:
    Henry LC:  6.45E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.61E+005  hours   (6707 days)
    Half-Life from Model Lake : 1.756E+006  hours   (7.317E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              34.34  percent
    Total biodegradation:        0.35  percent
    Total sludge adsorption:    33.98  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       0.0214          0.88         1000       
   Water     12.6            1.44e+003    1000       
   Soil      82.7            2.88e+003    1000       
   Sediment  4.7             1.3e+004     0          
     Persistence Time: 1.79e+003 hr

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