ChemSpider 2D Image | MFCD00867883 | C25H33ClO5

MFCD00867883

  • Molecular FormulaC25H33ClO5
  • Average mass448.979 Da
  • Monoisotopic mass448.201660 Da
  • ChemSpider ID16736894

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(3b)-3,17-Bis(acetyloxy)-6-chloropregna-4,6-diene-20-one
(3β)-17-(ACETYLOXY)-6-CHLORO-20-OXOPREGNA-4,6-DIEN-3-YL ACETATE
(3β)-6-Chlor-20-oxopregna-4,6-dien-3,17-diyl-diacetat [German] [ACD/IUPAC Name]
(3β)-6-Chloro-20-oxopregna-4,6-diene-3,17-diyl diacetate [ACD/IUPAC Name]
3044-32-4 [RN]
6-Chloro-3b,17-dihydroxypregna-4,6-dien-20-one Diacetate
6-Chloro-3β,17-dihydroxypregna-4,6-dien-20-one diacetate
CLOGESTONE ACETATE
Diacétate de (3β)-6-chloro-20-oxoprégna-4,6-diène-3,17-diyle [French] [ACD/IUPAC Name]
MFCD00867883
More...

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

6RU186S3NO [DBID]
AY 11440 [DBID]
UNII:6RU186S3NO [DBID]
UNII-6RU186S3NO [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: 530.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.6±3.0 kJ/mol
Flash Point: 167.1±29.1 °C
Index of Refraction: 1.553
Molar Refractivity: 117.6±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.01
ACD/LogD (pH 5.5): 4.84
ACD/BCF (pH 5.5): 2821.49
ACD/KOC (pH 5.5): 10267.09
ACD/LogD (pH 7.4): 4.84
ACD/BCF (pH 7.4): 2821.49
ACD/KOC (pH 7.4): 10267.09
Polar Surface Area: 70 Å2
Polarizability: 46.6±0.5 10-24cm3
Surface Tension: 46.1±5.0 dyne/cm
Molar Volume: 367.4±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) =  5.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  453.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  175.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.08E-008  (Modified Grain method)
    Subcooled liquid VP: 3.93E-007 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):  0.05756
       log Kow used: 5.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.5633 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.59E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.108E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.17  (KowWin est)
  Log Kaw used:  -6.570  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.740
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2258
   Biowin2 (Non-Linear Model)     :   0.0640
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6554  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0747  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5681
   Biowin6 (MITI Non-Linear Model):   0.0432
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3366
 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):  5.24E-005 Pa (3.93E-007 mm Hg)
  Log Koa (Koawin est  ): 11.740
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0573 
       Octanol/air (Koa) model:  0.135 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.674 
       Mackay model           :  0.821 
       Octanol/air (Koa) model:  0.915 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  77.2184 E-12 cm3/molecule-sec
      Half-Life =     0.139 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.662 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): 0.747 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.738E+004
      Log Koc:  4.437 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.262E-001  L/mol-sec
  Kb Half-Life at pH 8:      63.582  days   
  Kb Half-Life at pH 7:       1.741  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.285 (BCF = 1926)
       log Kow used: 5.18 (estimated)

 Volatilization from Water:
    Henry LC:  6.59E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.883E+005  hours   (7844 days)
    Half-Life from Model Lake : 2.054E+006  hours   (8.558E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              82.41  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    81.70  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       0.0101          2.09         1000       
   Water     3.41            4.32e+003    1000       
   Soil      72.6            8.64e+003    1000       
   Sediment  24              3.89e+004    0          
     Persistence Time: 7.07e+003 hr

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