ChemSpider 2D Image | (8alpha)-17-Hydroxypregna-4,6-diene-3,20-dione | C21H28O3

(8α)-17-Hydroxypregna-4,6-diene-3,20-dione

  • Molecular FormulaC21H28O3
  • Average mass328.445 Da
  • Monoisotopic mass328.203857 Da
  • ChemSpider ID10070292

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(8α)-17-Hydroxypregna-4,6-dien-3,20-dion [German] [ACD/IUPAC Name]
(8α)-17-Hydroxypregna-4,6-diene-3,20-dione [ACD/IUPAC Name]
(8α)-17-Hydroxyprégna-4,6-diène-3,20-dione [French] [ACD/IUPAC Name]
Pregna-4,6-diene-3,20-dione, 17-hydroxy-, (8α)- [ACD/Index Name]

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

ZINC04653288 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 499.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 88.5±6.0 kJ/mol
Flash Point: 270.1±25.2 °C
Index of Refraction: 1.576
Molar Refractivity: 92.4±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.43
ACD/LogD (pH 5.5): 2.82
ACD/BCF (pH 5.5): 81.92
ACD/KOC (pH 5.5): 815.07
ACD/LogD (pH 7.4): 2.82
ACD/BCF (pH 7.4): 81.91
ACD/KOC (pH 7.4): 815.07
Polar Surface Area: 54 Å2
Polarizability: 36.6±0.5 10-24cm3
Surface Tension: 47.8±5.0 dyne/cm
Molar Volume: 279.4±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) =  2.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  425.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  177.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.21E-010  (Modified Grain method)
    Subcooled liquid VP: 3.19E-008 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):  96.16
       log Kow used: 2.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.056 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 :   7.25E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.690E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.87  (KowWin est)
  Log Kaw used:  -6.528  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.398
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0530
   Biowin2 (Non-Linear Model)     :   0.0004
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7920  (months      )
   Biowin4 (Primary Survey Model) :   2.8691  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3488
   Biowin6 (MITI Non-Linear Model):   0.0513
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0114
 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):  4.25E-006 Pa (3.19E-008 mm Hg)
  Log Koa (Koawin est  ): 9.398
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.705 
       Octanol/air (Koa) model:  0.000614 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.962 
       Mackay model           :  0.983 
       Octanol/air (Koa) model:  0.0468 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 192.3720 E-12 cm3/molecule-sec
      Half-Life =     0.056 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.667 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): 0.972 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  376.3
      Log Koc:  2.576 

 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 = 1.508 (BCF = 32.17)
       log Kow used: 2.87 (estimated)

 Volatilization from Water:
    Henry LC:  7.25E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.464E+005  hours   (6098 days)
    Half-Life from Model Lake : 1.597E+006  hours   (6.653E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               4.73  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.61  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       0.0311          1.06         1000       
   Water     16.6            1.44e+003    1000       
   Soil      83.1            2.88e+003    1000       
   Sediment  0.307           1.3e+004     0          
     Persistence Time: 1.54e+003 hr

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