ChemSpider 2D Image | Hydroxydione | C21H32O3

Hydroxydione

  • Molecular FormulaC21H32O3
  • Average mass332.477 Da
  • Monoisotopic mass332.235138 Da
  • ChemSpider ID226020
  • defined stereocentres - 7 of 7 defined stereocentres


More details:






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

(5β)-21-Hydroxypregnan-3,20-dion [German] [ACD/IUPAC Name]
(5β)-21-hydroxypregnane-3,20-dione
(5β)-21-Hydroxypregnane-3,20-dione [ACD/IUPAC Name]
(5β)-21-Hydroxyprégnane-3,20-dione [French] [ACD/IUPAC Name]
21-Hydroxy-5β-pregnan-3,20-dion
Hydroxydione [Wiki]
Pregnane-3,20-dione, 21-hydroxy-, (5β)- [ACD/Index Name]
Pregnane-3,20-dione, 21-hydroxy-, (5β)-
(1S,2S,7R,10R,11S,14S,15S)-14-(2-hydroxyacetyl)-2,15-dimethyltetracyclo[8.7.0.0²,â·.0¹¹,¹âµ]heptadecan-5-one
303-01-5 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC 86000 [DBID]
NSC86000 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 468.6±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 84.3±6.0 kJ/mol
Flash Point: 251.3±22.4 °C
Index of Refraction: 1.531
Molar Refractivity: 92.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.69
ACD/LogD (pH 5.5): 3.35
ACD/BCF (pH 5.5): 207.75
ACD/KOC (pH 5.5): 1586.71
ACD/LogD (pH 7.4): 3.35
ACD/BCF (pH 7.4): 207.75
ACD/KOC (pH 7.4): 1586.71
Polar Surface Area: 54 Å2
Polarizability: 36.7±0.5 10-24cm3
Surface Tension: 42.2±3.0 dyne/cm
Molar Volume: 299.4±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) =  2.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  435.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  176.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.29E-010  (Modified Grain method)
    Subcooled liquid VP: 1.62E-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):  82.57
       log Kow used: 2.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  63.574 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.83E-008  atm-m3/mole
   Group Method:   2.28E-013  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.273E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.92  (KowWin est)
  Log Kaw used:  -6.126  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.046
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3938
   Biowin2 (Non-Linear Model)     :   0.0071
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1552  (months      )
   Biowin4 (Primary Survey Model) :   3.1462  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5448
   Biowin6 (MITI Non-Linear Model):   0.1606
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4994
 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):  2.16E-006 Pa (1.62E-008 mm Hg)
  Log Koa (Koawin est  ): 9.046
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.39 
       Octanol/air (Koa) model:  0.000273 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.98 
       Mackay model           :  0.991 
       Octanol/air (Koa) model:  0.0214 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.9400 E-12 cm3/molecule-sec
      Half-Life =     0.261 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.135 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.986 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  466.8
      Log Koc:  2.669 

 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 = 1.545 (BCF = 35.11)
       log Kow used: 2.92 (estimated)

 Volatilization from Water:
    Henry LC:  1.83E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.834E+004  hours   (2431 days)
    Half-Life from Model Lake : 6.366E+005  hours   (2.652E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               5.07  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.95  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       0.128           6.27         1000       
   Water     15              1.44e+003    1000       
   Soil      84.6            2.88e+003    1000       
   Sediment  0.312           1.3e+004     0          
     Persistence Time: 1.72e+003 hr




                    

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