ChemSpider 2D Image | 3,21-Dihydroxypregnane-11,20-dione | C21H32O4

3,21-Dihydroxypregnane-11,20-dione

  • Molecular FormulaC21H32O4
  • Average mass348.476 Da
  • Monoisotopic mass348.230072 Da
  • ChemSpider ID10798

More details:

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

237-961-2 [EINECS]
3,21-Dihydroxypregnan-11,20-dion [German] [ACD/IUPAC Name]
3,21-Dihydroxypregnane-11,20-dione [ACD/IUPAC Name]
3,21-Dihydroxyprégnane-11,20-dione [French] [ACD/IUPAC Name]
Pregnane-11,20-dione, 3,21-dihydroxy- [ACD/Index Name]
3α,21-Dihydroxy-5β-pregnane-11,20-dione
566-03-0 [RN]
ALLOPREGNANE-3B,21-DIOL-11,20-DIONE

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

Density: 1.2±0.1 g/cm3
Boiling Point: 508.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 89.7±6.0 kJ/mol
Flash Point: 275.4±26.6 °C
Index of Refraction: 1.549
Molar Refractivity: 94.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.14
ACD/LogD (pH 5.5): 2.33
ACD/BCF (pH 5.5): 34.76
ACD/KOC (pH 5.5): 441.28
ACD/LogD (pH 7.4): 2.33
ACD/BCF (pH 7.4): 34.76
ACD/KOC (pH 7.4): 441.28
Polar Surface Area: 75 Å2
Polarizability: 37.4±0.5 10-24cm3
Surface Tension: 47.5±3.0 dyne/cm
Molar Volume: 296.4±3.0 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) =  2.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  472.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  199.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.59E-012  (Modified Grain method)
    Subcooled liquid VP: 4.57E-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):  47.41
       log Kow used: 2.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1687.5 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.69E-010  atm-m3/mole
   Group Method:   5.60E-018  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.374E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.49  (KowWin est)
  Log Kaw used:  -7.563  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.053
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5449
   Biowin2 (Non-Linear Model)     :   0.0170
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2798  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2525  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6511
   Biowin6 (MITI Non-Linear Model):   0.1858
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2072
 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):  6.09E-008 Pa (4.57E-010 mm Hg)
  Log Koa (Koawin est  ): 10.053
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  49.2 
       Octanol/air (Koa) model:  0.00277 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.182 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  46.0148 E-12 cm3/molecule-sec
      Half-Life =     0.232 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.789 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  23.35
      Log Koc:  1.368 

 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 = 1.216 (BCF = 16.46)
       log Kow used: 2.49 (estimated)

 Volatilization from Water:
    Henry LC:  6.69E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.634E+006  hours   (6.807E+004 days)
    Half-Life from Model Lake : 1.782E+007  hours   (7.426E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               3.07  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.97  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       0.186           5.58         1000       
   Water     21.1            900          1000       
   Soil      78.6            1.8e+003     1000       
   Sediment  0.17            8.1e+003     0          
     Persistence Time: 1.08e+003 hr

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