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ChemSpider 2D Image | Formebolone | C21H28O4

Formebolone

  • Molecular FormulaC21H28O4
  • Average mass344.445 Da
  • Monoisotopic mass344.198761 Da
  • ChemSpider ID16234
  • defined stereocentres - 7 of 7 defined stereocentres


More details:



Featured data source



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

(11α,17β)-11,17-Dihydroxy-17-methyl-3-oxoandrosta-1,4-dien-2-carbaldehyd [German] [ACD/IUPAC Name]
(11α,17β)-11,17-Dihydroxy-17-methyl-3-oxoandrosta-1,4-diene-2-carbaldehyde [ACD/IUPAC Name]
(11α,17β)-11,17-Dihydroxy-17-méthyl-3-oxoandrosta-1,4-diène-2-carbaldéhyde [French] [ACD/IUPAC Name]
11a,17b-Dihydroxy-17-methyl-3-oxoandrosta-1,4-diene-2-carboxaldehyde
219-523-2 [EINECS]
2454-11-7 [RN]
2-Formyl-11a-hydroxy-D1-methyltestosterone
2-Formyl-17a-methylandrosta-1,4-diene-11a,17b-diol-3-one
3604
Androsta-1,4-diene-2-carboxaldehyde, 11,17-dihydroxy-17-methyl-3-oxo-, (11α,17β)- [ACD/Index Name]
More...

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

Density: 1.2±0.1 g/cm3
Boiling Point: 543.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.3 mmHg at 25°C
Enthalpy of Vaporization: 94.5±6.0 kJ/mol
Flash Point: 296.6±26.6 °C
Index of Refraction: 1.593
Molar Refractivity: 93.9±0.4 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.99
ACD/LogD (pH 5.5): 2.32
ACD/BCF (pH 5.5): 34.35
ACD/KOC (pH 5.5): 437.60
ACD/LogD (pH 7.4): 2.32
ACD/BCF (pH 7.4): 34.35
ACD/KOC (pH 7.4): 437.60
Polar Surface Area: 75 Å2
Polarizability: 37.2±0.5 10-24cm3
Surface Tension: 53.4±5.0 dyne/cm
Molar Volume: 277.4±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) =  1.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  467.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  197.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.6E-012  (Modified Grain method)
    MP  (exp database):  210.5 deg C
    Subcooled liquid VP: 6.16E-010 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):  399.2
       log Kow used: 1.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7078.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.65E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.493E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.43  (KowWin est)
  Log Kaw used:  -11.721  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.151
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4820
   Biowin2 (Non-Linear Model)     :   0.6885
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9614  (months      )
   Biowin4 (Primary Survey Model) :   3.1943  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7425
   Biowin6 (MITI Non-Linear Model):   0.2973
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1312
 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):  8.21E-008 Pa (6.16E-010 mm Hg)
  Log Koa (Koawin est  ): 13.151
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  36.5 
       Octanol/air (Koa) model:  3.48 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  86.2419 E-12 cm3/molecule-sec
      Half-Life =     0.124 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.488 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.165500 E-17 cm3/molecule-sec
      Half-Life =     0.983 Days (at 7E11 mol/cm3)
      Half-Life =     23.598 Hrs
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  21.14
      Log Koc:  1.325 

 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 = 0.404 (BCF = 2.534)
       log Kow used: 1.43 (estimated)

 Volatilization from Water:
    Henry LC:  4.65E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.337E+010  hours   (9.737E+008 days)
    Half-Life from Model Lake : 2.549E+011  hours   (1.062E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.95  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.86  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       0.00116         2.64         1000       
   Water     36.2            1.44e+003    1000       
   Soil      63.7            2.88e+003    1000       
   Sediment  0.0895          1.3e+004     0          
     Persistence Time: 1.44e+003 hr




                    

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