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ChemSpider 2D Image | (8xi,9xi,10xi,14xi,17xi)-17,21-Dihydroxypregn-4-en-3,20-dion | C21H30O4

(8ξ,9ξ,10ξ,14ξ,17ξ)-17,21-Dihydroxypregn-4-en-3,20-dion

  • Molecular FormulaC21H30O4
  • Average mass346.461 Da
  • Monoisotopic mass346.214417 Da
  • ChemSpider ID17347237

  • defined stereocentres - 1 of 6 defined stereocentres

More details:

Date of deprecation: 17:16, Feb 24, 2017
Reason for deprecation: Deprecate record: 5 undefiend stereocentres

If you believe this record was deprecated in error, please use the Comment on this record button to contact the ChemSpider team.

Common reasons for deprecation are:
  • Chemically impossible structures (eg. incorrect valence atoms)
  • Lack of any linking data sources
  • Poor depiction of a structure that is already in ChemSpider

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

(8ξ,9ξ,10ξ,14ξ,17ξ)-17,21-Dihydroxypregn-4-en-3,20-dion
(8ξ,9ξ,10ξ,14ξ,17ξ)-17,21-Dihydroxypregn-4-en-3,20-dion [German] [ACD/IUPAC Name]
(8ξ,9ξ,10ξ,14ξ,17ξ)-17,21-Dihydroxypregn-4-ene-3,20-dione [ACD/IUPAC Name]
(8ξ,9ξ,10ξ,14ξ,17ξ)-17,21-Dihydroxyprégn-4-ène-3,20-dione [French] [ACD/IUPAC Name]
Pregn-4-ene-3,20-dione, 17,21-dihydroxy-, (8ξ,9ξ,10ξ,14ξ,17ξ)- [ACD/Index Name]
11-Deoxy-17-hydroxycorticosterone
11-Deoxycortisol [Wiki]
17,21-Dihydroxy-4-pregnene-3,20-dione
17,21-Dihydroxyprogesterone
17α,21-Dihydroxy-4-pregnene-3,20-dione
More...

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

bmse000512 [DBID]
R0500_SIGMA [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: 524.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.1 mmHg at 25°C
Enthalpy of Vaporization: 91.9±6.0 kJ/mol
Flash Point: 285.1±26.6 °C
Index of Refraction: 1.578
Molar Refractivity: 94.1±0.4 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.74
ACD/LogD (pH 5.5): 2.67
ACD/BCF (pH 5.5): 62.51
ACD/KOC (pH 5.5): 671.68
ACD/LogD (pH 7.4): 2.67
ACD/BCF (pH 7.4): 62.51
ACD/KOC (pH 7.4): 671.67
Polar Surface Area: 75 Å2
Polarizability: 37.3±0.5 10-24cm3
Surface Tension: 52.9±5.0 dyne/cm
Molar Volume: 283.4±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) =  3.15
    Log Kow (Exper. database match) =  3.08
       Exper. Ref:  Sangster (1994)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  467.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  197.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.9E-012  (Modified Grain method)
    MP  (exp database):  215 deg C
    Subcooled liquid VP: 6.23E-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):  15.24
       log Kow used: 3.08 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.686 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 :   1.58E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.765E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.08  (exp database)
  Log Kaw used:  -4.190  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.270
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2032
   Biowin2 (Non-Linear Model)     :   0.0010
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9122  (months      )
   Biowin4 (Primary Survey Model) :   2.9726  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5324
   Biowin6 (MITI Non-Linear Model):   0.1669
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8661
 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):  8.31E-008 Pa (6.23E-010 mm Hg)
  Log Koa (Koawin est  ): 7.270
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  36.1 
       Octanol/air (Koa) model:  4.57E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.000366 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 105.3087 E-12 cm3/molecule-sec
      Half-Life =     0.102 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.219 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    :  21.99
      Log Koc:  1.342 

 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 = 1.672 (BCF = 46.95)
       log Kow used: 3.08 (expkow database)

 Volatilization from Water:
    Henry LC:  1.58E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      691.6  hours   (28.82 days)
    Half-Life from Model Lake :       7701  hours   (320.9 days)

 Removal In Wastewater Treatment:
    Total removal:               6.51  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.30  percent
    Total to Air:                0.09  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0607          2.21         1000       
   Water     15.1            1.44e+003    1000       
   Soil      84.3            2.88e+003    1000       
   Sediment  0.459           1.3e+004     0          
     Persistence Time: 1.6e+003 hr

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