ChemSpider 2D Image | 17,21-Dihydroxy-5beta-pregn-2-ene-1,11,20-trione | C21H28O5

17,21-Dihydroxy-5β-pregn-2-ene-1,11,20-trione

  • Molecular FormulaC21H28O5
  • Average mass360.444 Da
  • Monoisotopic mass360.193665 Da
  • ChemSpider ID165958

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(5β)-17,21-Dihydroxypregn-2-en-1,11,20-trion [German] [ACD/IUPAC Name]
(5β)-17,21-Dihydroxypregn-2-ene-1,11,20-trione [ACD/IUPAC Name]
(5β)-17,21-Dihydroxyprégn-2-ène-1,11,20-trione [French] [ACD/IUPAC Name]
17,21-Dihydroxy-5β-pregn-2-ene-1,11,20-trione
Pregn-2-ene-1,11,20-trione, 17,21-dihydroxy-, (5β)- [ACD/Index Name]
42947-81-9 [RN]
PREGN-2-ENE-1,11,20-TRIONE,17,21-DIHYDROXY-,(5SS)-

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

Density: 1.3±0.1 g/cm3
Boiling Point: 553.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.4 mmHg at 25°C
Enthalpy of Vaporization: 95.9±6.0 kJ/mol
Flash Point: 302.4±26.6 °C
Index of Refraction: 1.574
Molar Refractivity: 93.9±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.47
ACD/LogD (pH 5.5): 1.56
ACD/BCF (pH 5.5): 9.00
ACD/KOC (pH 5.5): 167.71
ACD/LogD (pH 7.4): 1.56
ACD/BCF (pH 7.4): 9.00
ACD/KOC (pH 7.4): 167.70
Polar Surface Area: 92 Å2
Polarizability: 37.2±0.5 10-24cm3
Surface Tension: 53.9±3.0 dyne/cm
Molar Volume: 284.6±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) =  1.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  498.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  211.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.11E-013  (Modified Grain method)
    Subcooled liquid VP: 6.87E-011 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):  197.5
       log Kow used: 1.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  204.32 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 :   5.11E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.707E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.68  (KowWin est)
  Log Kaw used:  -7.680  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.360
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2034
   Biowin2 (Non-Linear Model)     :   0.0005
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8588  (months      )
   Biowin4 (Primary Survey Model) :   2.9302  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5878
   Biowin6 (MITI Non-Linear Model):   0.1478
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0520
 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):  9.16E-009 Pa (6.87E-011 mm Hg)
  Log Koa (Koawin est  ): 9.360
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  328 
       Octanol/air (Koa) model:  0.000562 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.0431 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  94.9811 E-12 cm3/molecule-sec
      Half-Life =     0.113 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.351 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): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  37.58
      Log Koc:  1.575 

 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 = 0.592 (BCF = 3.911)
       log Kow used: 1.68 (estimated)

 Volatilization from Water:
    Henry LC:  5.11E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.175E+006  hours   (9.064E+004 days)
    Half-Life from Model Lake : 2.373E+007  hours   (9.888E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.04  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.94  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       0.102           2.43         1000       
   Water     36.4            1.44e+003    1000       
   Soil      63.4            2.88e+003    1000       
   Sediment  0.105           1.3e+004     0          
     Persistence Time: 1.01e+003 hr

Click to predict properties on the Chemicalize site


Advertisement