ChemSpider 2D Image | 6?,11?-dihydroxyprogesterone | C21H30O4

6?,11?-dihydroxyprogesterone

  • Molecular FormulaC21H30O4
  • Average mass346.461 Da
  • Monoisotopic mass346.214417 Da
  • ChemSpider ID193460

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(6β,11α)-6,11-Dihydroxypregn-4-en-3,20-dion [German] [ACD/IUPAC Name]
(6β,11α)-6,11-Dihydroxypregn-4-ene-3,20-dione [ACD/IUPAC Name]
(6β,11α)-6,11-Dihydroxyprégn-4-ène-3,20-dione [French] [ACD/IUPAC Name]
6?,11?-dihydroxyprogesterone
600-48-6 [RN]
6β,11α-Dihydroxypregn-4-ene-3,20-dione
6β,11α-Dihydroxyprogesterone
Pregn-4-ene-3,20-dione, 6,11-dihydroxy-, (6β,11α)- [ACD/Index Name]
(6R,8S,9S,10R,11R,13S,14S,17S)-17-acetyl-6,11-dihydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
(6R,8S,9S,10R,11R,13S,14S,17S)-17-Acetyl-6,11-dihydroxy-10,13-dimethyl-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3(2H)-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

VAQ5I8C7JS [DBID]
C15363 [DBID]
NSC48978 [DBID]
NSC9732 [DBID]
UNII:VAQ5I8C7JS [DBID]
UNII-VAQ5I8C7JS [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: 532.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.2 mmHg at 25°C
Enthalpy of Vaporization: 92.9±6.0 kJ/mol
Flash Point: 289.7±26.6 °C
Index of Refraction: 1.574
Molar Refractivity: 94.0±0.4 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.77
ACD/LogD (pH 5.5): 1.67
ACD/BCF (pH 5.5): 10.86
ACD/KOC (pH 5.5): 191.92
ACD/LogD (pH 7.4): 1.67
ACD/BCF (pH 7.4): 10.86
ACD/KOC (pH 7.4): 191.92
Polar Surface Area: 75 Å2
Polarizability: 37.3±0.5 10-24cm3
Surface Tension: 51.2±5.0 dyne/cm
Molar Volume: 284.9±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) =  1.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  468.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  198.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.67E-012  (Modified Grain method)
    Subcooled liquid VP: 5.77E-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):  917.3
       log Kow used: 1.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5266.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.68E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.309E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.00  (KowWin est)
  Log Kaw used:  -11.450  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.450
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5459
   Biowin2 (Non-Linear Model)     :   0.0175
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2843  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2554  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5748
   Biowin6 (MITI Non-Linear Model):   0.0933
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1462
 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):  7.69E-008 Pa (5.77E-010 mm Hg)
  Log Koa (Koawin est  ): 12.450
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  39 
       Octanol/air (Koa) model:  0.692 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.982 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 120.4302 E-12 cm3/molecule-sec
      Half-Life =     0.089 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.066 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  19.98
      Log Koc:  1.301 

 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: 1.00 (estimated)

 Volatilization from Water:
    Henry LC:  8.68E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.256E+010  hours   (5.231E+008 days)
    Half-Life from Model Lake :  1.37E+011  hours   (5.707E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       0.00222         1.96         1000       
   Water     40.8            900          1000       
   Soil      59.2            1.8e+003     1000       
   Sediment  0.086           8.1e+003     0          
     Persistence Time: 1.04e+003 hr

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