ChemSpider 2D Image | 0I88K7V2TF | C21H29ClO3

0I88K7V2TF

  • Molecular FormulaC21H29ClO3
  • Average mass364.906 Da
  • Monoisotopic mass364.180511 Da
  • ChemSpider ID16736893

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(3b)-6-Chloro-3,17-dihydroxypregna-4,6-dien-20-one
(3β)-6-Chlor-3,17-dihydroxypregna-4,6-dien-20-on [German] [ACD/IUPAC Name]
(3β)-6-Chloro-3,17-dihydroxypregna-4,6-dien-20-one [ACD/IUPAC Name]
(3β)-6-Chloro-3,17-dihydroxyprégna-4,6-dién-20-one [French] [ACD/IUPAC Name]
0I88K7V2TF
20047-75-0 [RN]
clogestone
Pregna-4,6-dien-20-one, 6-chloro-3,17-dihydroxy-, (3β)- [ACD/Index Name]
1-[(3S,8R,9S,10R,13S,14S,17R)-6-chloro-3,17-dihydroxy-10,13-dimethyl-1,2,3,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]ethanone
Chlormadinol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

2596 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 521.0±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±3.1 mmHg at 25°C
    Enthalpy of Vaporization: 91.4±6.0 kJ/mol
    Flash Point: 268.9±30.1 °C
    Index of Refraction: 1.590
    Molar Refractivity: 98.4±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 3.37
    ACD/LogD (pH 5.5): 3.58
    ACD/BCF (pH 5.5): 310.59
    ACD/KOC (pH 5.5): 2116.00
    ACD/LogD (pH 7.4): 3.58
    ACD/BCF (pH 7.4): 310.59
    ACD/KOC (pH 7.4): 2116.00
    Polar Surface Area: 58 Å2
    Polarizability: 39.0±0.5 10-24cm3
    Surface Tension: 51.1±5.0 dyne/cm
    Molar Volume: 291.7±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) =  3.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  445.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  187.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.04E-011  (Modified Grain method)
    Subcooled liquid VP: 3.01E-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):  1.975
       log Kow used: 3.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  31.812 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.37E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.468E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.99  (KowWin est)
  Log Kaw used:  -4.417  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.407
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0762
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7207  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8676  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2911
   Biowin6 (MITI Non-Linear Model):   0.0100
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3884
 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):  4.01E-007 Pa (3.01E-009 mm Hg)
  Log Koa (Koawin est  ): 8.407
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.48 
       Octanol/air (Koa) model:  6.27E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  0.00499 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  81.9478 E-12 cm3/molecule-sec
      Half-Life =     0.131 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.566 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    :  332.9
      Log Koc:  2.522 

 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 = 2.371 (BCF = 235)
       log Kow used: 3.99 (estimated)

 Volatilization from Water:
    Henry LC:  9.37E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1196  hours   (49.82 days)
    Half-Life from Model Lake :  1.32E+004  hours   (550.1 days)

 Removal In Wastewater Treatment:
    Total removal:              29.64  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    29.29  percent
    Total to Air:                0.04  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0187          2.01         1000       
   Water     6.24            4.32e+003    1000       
   Soil      91.1            8.64e+003    1000       
   Sediment  2.61            3.89e+004    0          
     Persistence Time: 4.7e+003 hr

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