ChemSpider 2D Image | (3α,5β)-21-(Acetyloxy)-3,17-dihydroxypregnane-11,20-dione | C23H34O6

(3α,5β)-21-(Acetyloxy)-3,17-dihydroxypregnane-11,20-dione

  • Molecular FormulaC23H34O6
  • Average mass406.513 Da
  • Monoisotopic mass406.235535 Da
  • ChemSpider ID194306
  • defined stereocentres - 8 of 8 defined stereocentres


More details:






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

(3α,5β)-21-(Acetyloxy)-3,17-dihydroxypregnane-11,20-dione
(3α,5β)-3,17-Dihydroxy-11,20-dioxopregnan-21-yl acetate [ACD/IUPAC Name]
(3α,5β)-3,17-Dihydroxy-11,20-dioxopregnan-21-yl-acetat [German] [ACD/IUPAC Name]
17736-20-8 [RN]
241-728-0 [EINECS]
Acétate de (3α,5β)-3,17-dihydroxy-11,20-dioxoprégnan-21-yle [French] [ACD/IUPAC Name]
Pregnane-11,20-dione, 21-(acetyloxy)-3,17-dihydroxy-, (3α,5β)- [ACD/Index Name]
3A,17,21-TRIHYDROXY-5β-PREGNANE-11,20-DIONE 21-ACETATE
3α,17,21-trihydroxy-5β-pre·Nane-11,20-dione 21-acetate
3α,17,21-trihydroxy-5β-pregnane-11,20-dione 21-acetate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC11575 [DBID]
NSC87520 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 557.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.4 mmHg at 25°C
Enthalpy of Vaporization: 96.4±6.0 kJ/mol
Flash Point: 187.4±23.6 °C
Index of Refraction: 1.549
Molar Refractivity: 105.2±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.93
ACD/LogD (pH 5.5): 2.43
ACD/BCF (pH 5.5): 41.33
ACD/KOC (pH 5.5): 499.50
ACD/LogD (pH 7.4): 2.43
ACD/BCF (pH 7.4): 41.33
ACD/KOC (pH 7.4): 499.49
Polar Surface Area: 101 Å2
Polarizability: 41.7±0.5 10-24cm3
Surface Tension: 50.5±3.0 dyne/cm
Molar Volume: 330.8±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) =  2.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  506.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  215.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.57E-013  (Modified Grain method)
    Subcooled liquid VP: 3.82E-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):  10.12
       log Kow used: 2.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  163.01 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.13E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.887E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.86  (KowWin est)
  Log Kaw used:  -9.335  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.195
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3488
   Biowin2 (Non-Linear Model)     :   0.0255
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9197  (months      )
   Biowin4 (Primary Survey Model) :   3.1149  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7166
   Biowin6 (MITI Non-Linear Model):   0.2381
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6214
 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):  5.09E-009 Pa (3.82E-011 mm Hg)
  Log Koa (Koawin est  ): 12.195
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  589 
       Octanol/air (Koa) model:  0.385 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.969 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  43.3172 E-12 cm3/molecule-sec
      Half-Life =     0.247 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.963 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    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.998E+000  L/mol-sec
  Kb Half-Life at pH 8:       4.016  days   
  Kb Half-Life at pH 7:      40.159  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.500 (BCF = 31.65)
       log Kow used: 2.86 (estimated)

 Volatilization from Water:
    Henry LC:  1.13E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.045E+008  hours   (4.353E+006 days)
    Half-Life from Model Lake :  1.14E+009  hours   (4.748E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               4.66  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.55  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       0.118           5.93         1000       
   Water     15.2            1.44e+003    1000       
   Soil      84.4            2.88e+003    1000       
   Sediment  0.276           1.3e+004     0          
     Persistence Time: 1.73e+003 hr




                    

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