ChemSpider 2D Image | A.O.P. | C23H34O4

A.O.P.

  • Molecular FormulaC23H34O4
  • Average mass374.514 Da
  • Monoisotopic mass374.245697 Da
  • ChemSpider ID217884

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(3b)-21-(Acetyloxy)-3-hy droxypregn-5-en-20-one
(3β)-3-Hydroxy-20-oxopregn-5-en-21-yl acetate [ACD/IUPAC Name]
(3β)-3-Hydroxy-20-oxopregn-5-en-21-yl-acetat [German] [ACD/IUPAC Name]
209-298-9 [EINECS]
21-(Acetyloxy)-3b-hydroxypregn-5-en-20-one
21-Acetoxy-3β-hydroxypregn-5-en-20-one
21-Acetoxy-3β-hydroxypregn-5-en-20-one
21-Acetoxy-5-pregnen-3-ol-20-one
21-Acetoxypregnenolone
3b,21-Dihydroxypregn-5-en-20-one 21-Acetate
More...

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

MLS000069530 [DBID]
NSC66372 [DBID]
SMR000058628 [DBID]
ZINC04081996 [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: 500.2±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.9 mmHg at 25°C
    Enthalpy of Vaporization: 88.5±6.0 kJ/mol
    Flash Point: 166.6±23.6 °C
    Index of Refraction: 1.549
    Molar Refractivity: 103.5±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 5.01
    ACD/LogD (pH 5.5): 4.29
    ACD/BCF (pH 5.5): 1078.06
    ACD/KOC (pH 5.5): 5156.62
    ACD/LogD (pH 7.4): 4.29
    ACD/BCF (pH 7.4): 1078.06
    ACD/KOC (pH 7.4): 5156.62
    Polar Surface Area: 64 Å2
    Polarizability: 41.0±0.5 10-24cm3
    Surface Tension: 46.0±5.0 dyne/cm
    Molar Volume: 325.3±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) =  3.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  449.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  185.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.39E-010  (Modified Grain method)
    MP  (exp database):  184.5 deg C
    Subcooled liquid VP: 6.44E-009 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):  6.263
       log Kow used: 3.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  88.996 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.97E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.094E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.93  (KowWin est)
  Log Kaw used:  -8.094  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.024
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5411
   Biowin2 (Non-Linear Model)     :   0.2667
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2250  (months      )
   Biowin4 (Primary Survey Model) :   3.3367  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6327
   Biowin6 (MITI Non-Linear Model):   0.1910
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9688
 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):  8.59E-007 Pa (6.44E-009 mm Hg)
  Log Koa (Koawin est  ): 12.024
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.49 
       Octanol/air (Koa) model:  0.259 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  0.954 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 121.4712 E-12 cm3/molecule-sec
      Half-Life =     0.088 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.057 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2132
      Log Koc:  3.329 

 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 = 2.326 (BCF = 211.8)
       log Kow used: 3.93 (estimated)

 Volatilization from Water:
    Henry LC:  1.97E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.752E+006  hours   (2.396E+005 days)
    Half-Life from Model Lake : 6.274E+007  hours   (2.614E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              26.97  percent
    Total biodegradation:        0.30  percent
    Total sludge adsorption:    26.68  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       0.0286          1.35         1000       
   Water     12.3            1.44e+003    1000       
   Soil      84.5            2.88e+003    1000       
   Sediment  3.12            1.3e+004     0          
     Persistence Time: 1.86e+003 hr

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