ChemSpider 2D Image | 3β-Hydroxychlormadinone acetate | C23H31ClO4

3β-Hydroxychlormadinone acetate

  • Molecular FormulaC23H31ClO4
  • Average mass406.943 Da
  • Monoisotopic mass406.191101 Da
  • ChemSpider ID2338345

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(3β)-6-Chlor-3-hydroxy-20-oxopregna-4,6-dien-17-yl-acetat [German] [ACD/IUPAC Name]
(3β)-6-Chloro-3-hydroxy-20-oxopregna-4,6-dien-17-yl acetate [ACD/IUPAC Name]
3114-44-1 [RN]
3β-Hydroxychlormadinone acetate
Acétate de (3β)-6-chloro-3-hydroxy-20-oxoprégna-4,6-dién-17-yle [French] [ACD/IUPAC Name]
Pregna-4,6-dien-20-one, 17-(acetyloxy)-6-chloro-3-hydroxy-, (3β)- [ACD/Index Name]
(3S,8R,9S,10R,13S,14S,17R)-17-acetyl-6-chloro-3-hydroxy-10,13-dimethyl-2,3,8,9,10,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl acetate
[(3S,8R,9S,10R,13S,14S,17R)-17-acetyl-6-chloro-3-hydroxy-10,13-dimethyl-1,2,3,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate
17-Acetoxy-6-chloro-3-hydroxypregna-4,6-dien-20-one
6-Chlor-6-dehydro-17-hydroxyprogesteron acetat
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ICI 39575 [DBID]
NSC 92338 [DBID]
STG 155 [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: 525.9±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±3.1 mmHg at 25°C
    Enthalpy of Vaporization: 92.1±6.0 kJ/mol
    Flash Point: 271.9±30.1 °C
    Index of Refraction: 1.569
    Molar Refractivity: 108.0±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.13
    ACD/LogD (pH 5.5): 4.26
    ACD/BCF (pH 5.5): 1014.10
    ACD/KOC (pH 5.5): 4935.76
    ACD/LogD (pH 7.4): 4.26
    ACD/BCF (pH 7.4): 1014.10
    ACD/KOC (pH 7.4): 4935.75
    Polar Surface Area: 64 Å2
    Polarizability: 42.8±0.5 10-24cm3
    Surface Tension: 48.2±5.0 dyne/cm
    Molar Volume: 329.6±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) =  4.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  460.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  194.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.73E-011  (Modified Grain method)
    Subcooled liquid VP: 2.85E-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):  2.467
       log Kow used: 4.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  31.486 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Vinyl/Allyl Halides
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.01E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.027E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.17  (KowWin est)
  Log Kaw used:  -8.384  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.554
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2304
   Biowin2 (Non-Linear Model)     :   0.0064
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7680  (months      )
   Biowin4 (Primary Survey Model) :   3.0359  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5102
   Biowin6 (MITI Non-Linear Model):   0.0341
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2962
 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):  3.8E-007 Pa (2.85E-009 mm Hg)
  Log Koa (Koawin est  ): 12.554
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.89 
       Octanol/air (Koa) model:  0.879 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  0.986 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  81.8500 E-12 cm3/molecule-sec
      Half-Life =     0.131 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.568 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     4.893817 E-17 cm3/molecule-sec
      Half-Life =     0.234 Days (at 7E11 mol/cm3)
      Half-Life =      5.620 Hrs
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3061
      Log Koc:  3.486 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.548E-002  L/mol-sec
  Kb Half-Life at pH 8:      84.020  days   
  Kb Half-Life at pH 7:       2.300  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.511 (BCF = 324)
       log Kow used: 4.17 (estimated)

 Volatilization from Water:
    Henry LC:  1.01E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.169E+007  hours   (4.872E+005 days)
    Half-Life from Model Lake : 1.276E+008  hours   (5.315E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              38.38  percent
    Total biodegradation:        0.39  percent
    Total sludge adsorption:    37.99  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       0.0384          2.01         1000       
   Water     11.6            1.44e+003    1000       
   Soil      83.1            2.88e+003    1000       
   Sediment  5.25            1.3e+004     0          
     Persistence Time: 1.96e+003 hr

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