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ChemSpider 2D Image | 11a-hydroxy-Progesterone | C21H30O3

11a-hydroxy-Progesterone

  • Molecular FormulaC21H30O3
  • Average mass330.461 Da
  • Monoisotopic mass330.219482 Da
  • ChemSpider ID83709
  • defined stereocentres - 7 of 7 defined stereocentres


More details:






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

(+)-11a-Hydroxyprogesterone
(11a)-11-Hydroxypregn-4-ene-3,20-dione
(11α)-11-Hydroxypregn-4-en-3,20-dion [German] [ACD/IUPAC Name]
(11α)-11-Hydroxypregn-4-ene-3,20-dione [ACD/IUPAC Name]
(11α)-11-Hydroxyprégn-4-ène-3,20-dione [French] [ACD/IUPAC Name]
11a-hydroxy-Pregn-4-ene-3,20-dione
11a-Hydroxypregn-4-ene-3,20-dione
11a-hydroxy-Progesterone
11-α-Hydroxypregn-4-ene-3,20-dione
11α-Hydroxyprogesterone
More...

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

bmse000529 [DBID]
CHEBI:16076 [DBID]
H5502_SIGMA [DBID]
MLS000028508 [DBID]
NSC 3350 [DBID]
SMR000058261 [DBID]
U 0384 [DBID]
ZINC03881614 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 487.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 86.8±6.0 kJ/mol
Flash Point: 262.7±25.2 °C
Index of Refraction: 1.558
Molar Refractivity: 92.5±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.38
ACD/LogD (pH 5.5): 2.72
ACD/BCF (pH 5.5): 69.37
ACD/KOC (pH 5.5): 723.63
ACD/LogD (pH 7.4): 2.72
ACD/BCF (pH 7.4): 69.37
ACD/KOC (pH 7.4): 723.63
Polar Surface Area: 54 Å2
Polarizability: 36.7±0.5 10-24cm3
Surface Tension: 45.9±5.0 dyne/cm
Molar Volume: 286.9±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) =  2.13
    Log Kow (Exper. database match) =  2.36
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  432.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  178.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.58E-010  (Modified Grain method)
    MP  (exp database):  222 deg C
    Subcooled liquid VP: 2.02E-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):  253.4
       log Kow used: 2.36 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  50 mg/L ( deg C)
        Exper. Ref:  YALKOWSKY,SH & VALVANI,SC (1980)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  198.37 mg/L
    Wat Sol (Exper. database match) =  50.00
       Exper. Ref:  YALKOWSKY,SH & VALVANI,SC (1980)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.37E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.711E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.36  (exp database)
  Log Kaw used:  -10.014  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.374
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3947
   Biowin2 (Non-Linear Model)     :   0.0073
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1596  (months      )
   Biowin4 (Primary Survey Model) :   3.1491  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4686
   Biowin6 (MITI Non-Linear Model):   0.0794
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4385
 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):  2.69E-006 Pa (2.02E-008 mm Hg)
  Log Koa (Koawin est  ): 12.374
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.11 
       Octanol/air (Koa) model:  0.581 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.976 
       Mackay model           :  0.989 
       Octanol/air (Koa) model:  0.979 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 113.0873 E-12 cm3/molecule-sec
      Half-Life =     0.095 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.135 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): 0.982 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  399.4
      Log Koc:  2.601 

 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 = 1.117 (BCF = 13.1)
       log Kow used: 2.36 (expkow database)

 Volatilization from Water:
    Henry LC:  2.37E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.491E+008  hours   (1.871E+007 days)
    Half-Life from Model Lake : 4.899E+009  hours   (2.041E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.76  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.66  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       0.00244         2.08         1000       
   Water     16.7            1.44e+003    1000       
   Soil      83.2            2.88e+003    1000       
   Sediment  0.112           1.3e+004     0          
     Persistence Time: 2.19e+003 hr




                    

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