ChemSpider 2D Image | Benorterone | C19H28O2

Benorterone

  • Molecular FormulaC19H28O2
  • Average mass288.424 Da
  • Monoisotopic mass288.208923 Da
  • ChemSpider ID8215340
  • defined stereocentres - 6 of 6 defined stereocentres


More details:






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

(3S,3aS,5aS,5bR,10aR,10bS)-3-Hydroxy-3,3a,5b-trimethyl-2,3,3a,4,5,5a,5b,6,7,10,10a,10b-dodecahydrocyclopenta[a]fluoren-8(1H)-on [German] [ACD/IUPAC Name]
(3S,3aS,5aS,5bR,10aR,10bS)-3-Hydroxy-3,3a,5b-trimethyl-2,3,3a,4,5,5a,5b,6,7,10,10a,10b-dodecahydrocyclopenta[a]fluoren-8(1H)-one [ACD/IUPAC Name]
(3S,3aS,5aS,5bR,10aR,10bS)-3-Hydroxy-3,3a,5b-triméthyl-2,3,3a,4,5,5a,5b,6,7,10,10a,10b-dodécahydrocyclopenta[a]fluorén-8(1H)-one [French] [ACD/IUPAC Name]
17a-Methyl-B-nortestosterone
17b-Hydroxy-17-methyl-B-norandrost-4-en-3-one
17β-Hydroxy-17-methyl-B-norandrost-4-en-3-one
3570-10-3 [RN]
4-08-00-01002 [Beilstein]
Benorterone [USAN] [Wiki]
Cyclopenta[a]fluoren-8(1H)-one, 2,3,3a,4,5,5a,5b,6,7,10,10a,10b-dodecahydro-3-hydroxy-3,3a,5b-trimethyl-, (3S,3aS,5aS,5bR,10aR,10bS)- [ACD/Index Name]
More...

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

SKF 7690 [DBID]
BRN 3146164 [DBID]
D03079 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 419.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 77.8±6.0 kJ/mol
Flash Point: 179.2±21.3 °C
Index of Refraction: 1.561
Molar Refractivity: 83.1±0.4 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.45
ACD/LogD (pH 5.5): 3.50
ACD/BCF (pH 5.5): 268.11
ACD/KOC (pH 5.5): 1904.57
ACD/LogD (pH 7.4): 3.50
ACD/BCF (pH 7.4): 268.11
ACD/KOC (pH 7.4): 1904.57
Polar Surface Area: 37 Å2
Polarizability: 33.0±0.5 10-24cm3
Surface Tension: 44.2±5.0 dyne/cm
Molar Volume: 256.8±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) =  3.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  377.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  144.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.25E-008  (Modified Grain method)
    Subcooled liquid VP: 8.45E-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):  80.62
       log Kow used: 3.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  45.857 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 :   3.53E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.471E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.23  (KowWin est)
  Log Kaw used:  -6.841  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.071
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0653
   Biowin2 (Non-Linear Model)     :   0.0012
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9029  (months      )
   Biowin4 (Primary Survey Model) :   2.9491  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3575
   Biowin6 (MITI Non-Linear Model):   0.0819
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5925
 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):  0.000113 Pa (8.45E-007 mm Hg)
  Log Koa (Koawin est  ): 10.071
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0266 
       Octanol/air (Koa) model:  0.00289 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.49 
       Mackay model           :  0.681 
       Octanol/air (Koa) model:  0.188 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  98.7344 E-12 cm3/molecule-sec
      Half-Life =     0.108 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.300 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): 0.585 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1137
      Log Koc:  3.056 

 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 = 1.788 (BCF = 61.42)
       log Kow used: 3.23 (estimated)

 Volatilization from Water:
    Henry LC:  3.53E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.817E+005  hours   (1.174E+004 days)
    Half-Life from Model Lake : 3.073E+006  hours   (1.28E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               8.20  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     8.05  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       0.0235          2.35         1000       
   Water     11.7            1.44e+003    1000       
   Soil      87.8            2.88e+003    1000       
   Sediment  0.51            1.3e+004     0          
     Persistence Time: 2.19e+003 hr




                    

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