ChemSpider 2D Image | Mibolerone | C20H30O2

Mibolerone

  • Molecular FormulaC20H30O2
  • Average mass302.451 Da
  • Monoisotopic mass302.224579 Da
  • ChemSpider ID220460
  • defined stereocentres - 7 of 7 defined stereocentres


More details:



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

(7a,17b)-17-Hydroxy-7,17-dimethylestr-4-en-3-one
(7α,17β)-17-Hydroxy-7,17-diméthylestr-4-én-3-one [French] [ACD/IUPAC Name]
(7β,8ξ,9β,10α,13α,14β,17α)-17-Hydroxy-7,17-dimethylestr-4-en-3-on [German] [ACD/IUPAC Name]
(7β,8ξ,9β,10α,13α,14β,17α)-17-Hydroxy-7,17-dimethylestr-4-en-3-one [ACD/IUPAC Name]
17β-Hydroxy-7α,17-dimethylestr-4-en-3-one
17β-Hydroxy-7α,17-dimethylestr-4-en-3-one
17-β-Hydroxy-7-α,17-dimethylestr-4-en-3-one
19-Nortestosterone, 7α,17-dimethyl-
19-Nortestosterone, 7α,17-dimethyl-
223-046-5 [EINECS]
More...

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

CDB 904 [DBID]
U 10997 [DBID]
BRN 5565683 [DBID]
C14255 [DBID]
NSC 72260 [DBID]
NSC72260 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 440.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 80.5±6.0 kJ/mol
Flash Point: 187.8±21.3 °C
Index of Refraction: 1.554
Molar Refractivity: 87.7±0.4 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 4.03
ACD/LogD (pH 5.5): 3.41
ACD/BCF (pH 5.5): 228.24
ACD/KOC (pH 5.5): 1697.27
ACD/LogD (pH 7.4): 3.41
ACD/BCF (pH 7.4): 228.24
ACD/KOC (pH 7.4): 1697.27
Polar Surface Area: 37 Å2
Polarizability: 34.8±0.5 10-24cm3
Surface Tension: 43.1±5.0 dyne/cm
Molar Volume: 273.8±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) =  3.69
    Log Kow (Exper. database match) =  3.19
       Exper. Ref:  Sangster (1993)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  392.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  147.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.72E-008  (Modified Grain method)
    Subcooled liquid VP: 3E-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):  72.53
       log Kow used: 3.19 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15.935 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 :   4.68E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.438E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.19  (exp database)
  Log Kaw used:  -6.718  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.908
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2425
   Biowin2 (Non-Linear Model)     :   0.0056
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0841  (months      )
   Biowin4 (Primary Survey Model) :   3.0823  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2730
   Biowin6 (MITI Non-Linear Model):   0.0299
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1793
 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):  4E-005 Pa (3E-007 mm Hg)
  Log Koa (Koawin est  ): 9.908
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.075 
       Octanol/air (Koa) model:  0.00199 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.73 
       Mackay model           :  0.857 
       Octanol/air (Koa) model:  0.137 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 107.6172 E-12 cm3/molecule-sec
      Half-Life =     0.099 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.193 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Fraction sorbed to airborne particulates (phi): 0.794 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2242
      Log Koc:  3.351 

 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 = 1.756 (BCF = 57.06)
       log Kow used: 3.19 (expkow database)

 Volatilization from Water:
    Henry LC:  4.68E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.176E+005  hours   (9066 days)
    Half-Life from Model Lake : 2.374E+006  hours   (9.89E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               7.67  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.53  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       0.0288          1.45         1000       
   Water     13.5            1.44e+003    1000       
   Soil      85.9            2.88e+003    1000       
   Sediment  0.536           1.3e+004     0          
     Persistence Time: 1.83e+003 hr




                    

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