ChemSpider 2D Image | Delmadinone | C21H25ClO3

Delmadinone

  • Molecular FormulaC21H25ClO3
  • Average mass360.874 Da
  • Monoisotopic mass360.149231 Da
  • ChemSpider ID8604067
  • defined stereocentres - 6 of 6 defined stereocentres


More details:






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

15262-77-8 [RN]
239-306-6 [EINECS]
6-Chlor-17-hydroxypregna-1,4,6-trien-3,20-dion [German] [ACD/IUPAC Name]
6-Chloro-17a-hydroxy-1,4,6-pregnatrien-3,20-dione
6-Chloro-17-hydroxypregna-1,4,6-triene-3,20-dione [ACD/IUPAC Name]
6-Chloro-17-hydroxyprégna-1,4,6-triène-3,20-dione [French] [ACD/IUPAC Name]
6-Chloro-17α-hydroxy-1,4,6-pregnatrien-3,20-dione
Delmadinone [Wiki]
Pregna-1,4,6-triene-3,20-dione, 6-chloro-17-hydroxy- [ACD/Index Name]
Tardak [Trade name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

2870 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.3±0.1 g/cm3
    Boiling Point: 515.1±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±3.0 mmHg at 25°C
    Enthalpy of Vaporization: 90.6±6.0 kJ/mol
    Flash Point: 265.3±30.1 °C
    Index of Refraction: 1.599
    Molar Refractivity: 96.9±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 3.12
    ACD/LogD (pH 5.5): 2.93
    ACD/BCF (pH 5.5): 99.27
    ACD/KOC (pH 5.5): 935.27
    ACD/LogD (pH 7.4): 2.93
    ACD/BCF (pH 7.4): 99.27
    ACD/KOC (pH 7.4): 935.27
    Polar Surface Area: 54 Å2
    Polarizability: 38.4±0.5 10-24cm3
    Surface Tension: 50.7±5.0 dyne/cm
    Molar Volume: 283.9±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) =  3.14
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  443.80  (Adapted Stein & Brown method)
        Melting Pt (deg C):  186.35  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.92E-010  (Modified Grain method)
        Subcooled liquid VP: 9.33E-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):  35.56
           log Kow used: 3.14 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  2.9367 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 :   2.45E-009  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  2.564E-012 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.14  (KowWin est)
      Log Kaw used:  -6.999  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  10.139
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :  -0.0738
       Biowin2 (Non-Linear Model)     :   0.0000
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.5472  (recalcitrant)
       Biowin4 (Primary Survey Model) :   2.7217  (weeks-months)
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.2202
       Biowin6 (MITI Non-Linear Model):   0.0071
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.8596
     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):  1.24E-006 Pa (9.33E-009 mm Hg)
      Log Koa (Koawin est  ): 10.139
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  2.41 
           Octanol/air (Koa) model:  0.00338 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.989 
           Mackay model           :  0.995 
           Octanol/air (Koa) model:  0.213 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  46.4200 E-12 cm3/molecule-sec
          Half-Life =     0.230 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     2.765 Hrs
       Ozone Reaction:
          OVERALL Ozone Rate Constant =     0.927895 E-17 cm3/molecule-sec
          Half-Life =     1.235 Days (at 7E11 mol/cm3)
          Half-Life =     29.641 Hrs
       Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  622.2
          Log Koc:  2.794 
    
     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 = 1.721 (BCF = 52.61)
           log Kow used: 3.14 (estimated)
    
     Volatilization from Water:
        Henry LC:  2.45E-009 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:  4.54E+005  hours   (1.892E+004 days)
        Half-Life from Model Lake : 4.953E+006  hours   (2.064E+005 days)
    
     Removal In Wastewater Treatment:
        Total removal:               7.07  percent
        Total biodegradation:        0.13  percent
        Total sludge adsorption:     6.94  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       0.0391          4.66         1000       
       Water     8.15            4.32e+003    1000       
       Soil      91.5            8.64e+003    1000       
       Sediment  0.33            3.89e+004    0          
         Persistence Time: 4.35e+003 hr
    
    
    
    
                        

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