ChemSpider 2D Image | (9xi,14xi,16alpha)-16,17-Dimethylpregn-4-ene-3,20-dione | C23H34O2

(9ξ,14ξ,16α)-16,17-Dimethylpregn-4-ene-3,20-dione

  • Molecular FormulaC23H34O2
  • Average mass342.515 Da
  • Monoisotopic mass342.255890 Da
  • ChemSpider ID17461438
  • defined stereocentres - 5 of 7 defined stereocentres


More details:






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

(9ξ,14ξ,16α)-16,17-Dimethylpregn-4-en-3,20-dion [German] [ACD/IUPAC Name]
(9ξ,14ξ,16α)-16,17-Dimethylpregn-4-ene-3,20-dione [ACD/IUPAC Name]
(9ξ,14ξ,16α)-16,17-Diméthylprégn-4-ène-3,20-dione [French] [ACD/IUPAC Name]
Pregn-4-ene-3,20-dione, 16,17-dimethyl-, (9ξ,14ξ,16α)- [ACD/Index Name]
(8R,10R,13S,16R,17S)-17-acetyl-10,13,16,17-tetramethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 456.5±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 71.7±3.0 kJ/mol
    Flash Point: 170.0±25.7 °C
    Index of Refraction: 1.535
    Molar Refractivity: 100.2±0.4 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 1
    ACD/LogP: 5.07
    ACD/LogD (pH 5.5): 4.68
    ACD/BCF (pH 5.5): 2110.80
    ACD/KOC (pH 5.5): 8341.33
    ACD/LogD (pH 7.4): 4.68
    ACD/BCF (pH 7.4): 2110.80
    ACD/KOC (pH 7.4): 8341.33
    Polar Surface Area: 34 Å2
    Polarizability: 39.7±0.5 10-24cm3
    Surface Tension: 39.8±5.0 dyne/cm
    Molar Volume: 321.8±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) =  4.54
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  409.91  (Adapted Stein & Brown method)
        Melting Pt (deg C):  164.62  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  4.25E-007  (Modified Grain method)
        Subcooled liquid VP: 1.16E-005 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):  0.9162
           log Kow used: 4.54 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  1.0481 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Vinyl/Allyl Ketones
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.14E-007  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  2.091E-007 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  4.54  (KowWin est)
      Log Kaw used:  -5.332  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  9.872
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.0463
       Biowin2 (Non-Linear Model)     :   0.0004
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.7609  (months      )
       Biowin4 (Primary Survey Model) :   2.8488  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.3276
       Biowin6 (MITI Non-Linear Model):   0.0379
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -2.1041
     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):  0.00155 Pa (1.16E-005 mm Hg)
      Log Koa (Koawin est  ): 9.872
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.00194 
           Octanol/air (Koa) model:  0.00183 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.0655 
           Mackay model           :  0.134 
           Octanol/air (Koa) model:  0.128 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 106.4651 E-12 cm3/molecule-sec
          Half-Life =     0.100 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.206 Hrs
       Ozone Reaction:
          OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
          Half-Life =     1.007 Days (at 7E11 mol/cm3)
          Half-Life =     24.179 Hrs
       Fraction sorbed to airborne particulates (phi): 0.0999 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  2.082E+004
          Log Koc:  4.319 
    
     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 = 2.794 (BCF = 622.2)
           log Kow used: 4.54 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.14E-007 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:       9507  hours   (396.1 days)
        Half-Life from Model Lake : 1.039E+005  hours   (4328 days)
    
     Removal In Wastewater Treatment:
        Total removal:              58.12  percent
        Total biodegradation:        0.54  percent
        Total sludge adsorption:    57.58  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       0.0498          2.19         1000       
       Water     11.3            1.44e+003    1000       
       Soil      76.5            2.88e+003    1000       
       Sediment  12.2            1.3e+004     0          
         Persistence Time: 1.91e+003 hr
    
    
    
    
                        

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