ChemSpider 2D Image | 6a-Chloro-1,4-pregnadiene-17a,21diol-3,11,20-trione | C21H25ClO5

6a-Chloro-1,4-pregnadiene-17a,21diol-3,11,20-trione

  • Molecular FormulaC21H25ClO5
  • Average mass392.873 Da
  • Monoisotopic mass392.139038 Da
  • ChemSpider ID2298578
  • defined stereocentres - 7 of 7 defined stereocentres


More details:






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

(6a)-Chloro-17,21-dihydroxypregna-1,4-diene-3,11,20-trione
(6α)-6-Chlor-17,21-dihydroxypregna-1,4-dien-3,11,20-trion [German] [ACD/IUPAC Name]
(6α)-6-Chloro-17,21-dihydroxypregna-1,4-diene-3,11,20-trione [ACD/IUPAC Name]
(6α)-6-Chloro-17,21-dihydroxyprégna-1,4-diène-3,11,20-trione [French] [ACD/IUPAC Name]
52080-57-6 [RN]
6a-Chloro-1,4-pregnadiene-17a,21diol-3,11,20-trione
Pregna-1,4-diene-3,11,20-trione, 6-chloro-17,21-dihydroxy-, (6α)- [ACD/Index Name]
(6a)-6-Chloro-17,21-dihydroxypregna-1,4-diene-3,11,20-trione
257-644-2 [EINECS]
6a-Chloro prednisone
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 608.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.9 mmHg at 25°C
Enthalpy of Vaporization: 103.7±6.0 kJ/mol
Flash Point: 321.8±31.5 °C
Index of Refraction: 1.609
Molar Refractivity: 98.9±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.55
ACD/LogD (pH 5.5): 1.73
ACD/BCF (pH 5.5): 12.05
ACD/KOC (pH 5.5): 206.70
ACD/LogD (pH 7.4): 1.73
ACD/BCF (pH 7.4): 12.05
ACD/KOC (pH 7.4): 206.70
Polar Surface Area: 92 Å2
Polarizability: 39.2±0.5 10-24cm3
Surface Tension: 59.8±5.0 dyne/cm
Molar Volume: 285.5±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) =  1.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  523.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.05E-014  (Modified Grain method)
    Subcooled liquid VP: 1.08E-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):  103.6
       log Kow used: 1.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  98.401 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.96E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.017E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.77  (KowWin est)
  Log Kaw used:  -8.390  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.160
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0765
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6139  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7828  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4591
   Biowin6 (MITI Non-Linear Model):   0.0225
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9002
 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):  1.44E-009 Pa (1.08E-011 mm Hg)
  Log Koa (Koawin est  ): 10.160
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.08E+003 
       Octanol/air (Koa) model:  0.00355 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.221 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  66.6734 E-12 cm3/molecule-sec
      Half-Life =     0.160 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.925 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.312500 E-17 cm3/molecule-sec
      Half-Life =     0.873 Days (at 7E11 mol/cm3)
      Half-Life =     20.955 Hrs
   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    :  60.12
      Log Koc:  1.779 

 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 = 0.666 (BCF = 4.63)
       log Kow used: 1.77 (estimated)

 Volatilization from Water:
    Henry LC:  9.96E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.165E+007  hours   (4.855E+005 days)
    Half-Life from Model Lake : 1.271E+008  hours   (5.296E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.08  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.99  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       0.0847          3.25         1000       
   Water     34.7            4.32e+003    1000       
   Soil      65.1            8.64e+003    1000       
   Sediment  0.11            3.89e+004    0          
     Persistence Time: 1.55e+003 hr




                    

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