ChemSpider 2D Image | 17-Hydroxypregna-4,6,8(14)-triene-3,20-dione | C21H26O3

17-Hydroxypregna-4,6,8(14)-triene-3,20-dione

  • Molecular FormulaC21H26O3
  • Average mass326.429 Da
  • Monoisotopic mass326.188202 Da
  • ChemSpider ID133886
  • defined stereocentres - 4 of 4 defined stereocentres


More details:






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

17-Hydroxypregna-4,6,8(14)-trien-3,20-dion [German] [ACD/IUPAC Name]
17-Hydroxypregna-4,6,8(14)-triene-3,20-dione [ACD/IUPAC Name]
17-Hydroxyprégna-4,6,8(14)-triène-3,20-dione [French] [ACD/IUPAC Name]
Pregna-4,6,8(14)-triene-3,20-dione, 17-hydroxy- [ACD/Index Name]
14147-97-8 [RN]
17-Hydroxy-4,6,8(14)-pregnatriene-3,20-dione
6,8(14)-Bisdehydro-17-hydroxyprogesterone
BDHP

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

Density: 1.2±0.1 g/cm3
Boiling Point: 533.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.2 mmHg at 25°C
Enthalpy of Vaporization: 93.1±6.0 kJ/mol
Flash Point: 290.7±26.6 °C
Index of Refraction: 1.593
Molar Refractivity: 91.9±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.35
ACD/LogD (pH 5.5): 3.08
ACD/BCF (pH 5.5): 127.88
ACD/KOC (pH 5.5): 1121.16
ACD/LogD (pH 7.4): 3.08
ACD/BCF (pH 7.4): 127.88
ACD/KOC (pH 7.4): 1121.15
Polar Surface Area: 54 Å2
Polarizability: 36.4±0.5 10-24cm3
Surface Tension: 49.4±5.0 dyne/cm
Molar Volume: 271.2±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) =  2.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  432.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  180.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.95E-010  (Modified Grain method)
    Subcooled liquid VP: 2.08E-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):  90.59
       log Kow used: 2.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  25.489 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 :   7.24E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.347E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.91  (KowWin est)
  Log Kaw used:  -6.529  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.439
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0540
   Biowin2 (Non-Linear Model)     :   0.0005
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7965  (months      )
   Biowin4 (Primary Survey Model) :   2.8720  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3299
   Biowin6 (MITI Non-Linear Model):   0.0691
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0903
 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):  2.77E-006 Pa (2.08E-008 mm Hg)
  Log Koa (Koawin est  ): 9.439
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.08 
       Octanol/air (Koa) model:  0.000675 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.975 
       Mackay model           :  0.989 
       Octanol/air (Koa) model:  0.0512 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 302.7609 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.436 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    34.397499 E-17 cm3/molecule-sec
      Half-Life =     0.033 Days (at 7E11 mol/cm3)
      Half-Life =     47.976 Min
   Fraction sorbed to airborne particulates (phi): 0.982 (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 = 1.542 (BCF = 34.81)
       log Kow used: 2.91 (estimated)

 Volatilization from Water:
    Henry LC:  7.24E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.461E+005  hours   (6088 days)
    Half-Life from Model Lake : 1.594E+006  hours   (6.642E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               4.99  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.88  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       0.0128          0.412        1000       
   Water     16.6            1.44e+003    1000       
   Soil      83              2.88e+003    1000       
   Sediment  0.338           1.3e+004     0          
     Persistence Time: 1.51e+003 hr




                    

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