ChemSpider 2D Image | Boldenone Benzoate | C26H30O3

Boldenone Benzoate

  • Molecular FormulaC26H30O3
  • Average mass390.515 Da
  • Monoisotopic mass390.219482 Da
  • ChemSpider ID16787788
  • defined stereocentres - 6 of 6 defined stereocentres


More details:






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

(17β)-3-Oxoandrosta-1,4-dien-17-yl benzoate [ACD/IUPAC Name]
(17β)-3-Oxoandrosta-1,4-dien-17-yl-benzoat [German] [ACD/IUPAC Name]
19041-66-8 [RN]
242-774-4 [EINECS]
Androsta-1,4-dien-3-one, 17-(benzoyloxy)-, (17β)-
Androsta-1,4-dien-3-one, 17-(benzoyloxy)-, (17β)- [ACD/Index Name]
Benzoate de (17β)-3-oxoandrosta-1,4-dién-17-yle [French] [ACD/IUPAC Name]
Boldenone Benzoate
17β-Benzoyloxy-androsta-1,4-dien-3-one
17β-Benzoyloxy-androsta-1,4-dien-3-one
More...

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 524.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.8±3.0 kJ/mol
Flash Point: 226.1±30.2 °C
Index of Refraction: 1.596
Molar Refractivity: 112.7±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 6.41
ACD/LogD (pH 5.5): 5.50
ACD/BCF (pH 5.5): 8941.03
ACD/KOC (pH 5.5): 23441.92
ACD/LogD (pH 7.4): 5.50
ACD/BCF (pH 7.4): 8941.03
ACD/KOC (pH 7.4): 23441.92
Polar Surface Area: 43 Å2
Polarizability: 44.7±0.5 10-24cm3
Surface Tension: 48.5±5.0 dyne/cm
Molar Volume: 331.0±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) =  5.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  473.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  200.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.77E-009  (Modified Grain method)
    Subcooled liquid VP: 1.26E-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):  0.0684
       log Kow used: 5.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.044138 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.13E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.330E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.51  (KowWin est)
  Log Kaw used:  -6.060  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.570
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5029
   Biowin2 (Non-Linear Model)     :   0.3641
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0517  (months      )
   Biowin4 (Primary Survey Model) :   3.1891  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3756
   Biowin6 (MITI Non-Linear Model):   0.0455
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2534
 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):  1.68E-005 Pa (1.26E-007 mm Hg)
  Log Koa (Koawin est  ): 11.570
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.179 
       Octanol/air (Koa) model:  0.0912 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.866 
       Mackay model           :  0.935 
       Octanol/air (Koa) model:  0.879 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  63.5398 E-12 cm3/molecule-sec
      Half-Life =     0.168 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.020 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.312500 E-17 cm3/molecule-sec
      Half-Life =     0.873 Days (at 7E11 mol/cm3)
      Half-Life =     20.955 Hrs
   Fraction sorbed to airborne particulates (phi): 0.9 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.923E+005
      Log Koc:  5.466 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.983E-002  L/mol-sec
  Kb Half-Life at pH 8:     268.895  days   
  Kb Half-Life at pH 7:       7.362  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.546 (BCF = 3518)
       log Kow used: 5.51 (estimated)

 Volatilization from Water:
    Henry LC:  2.13E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.432E+004  hours   (2263 days)
    Half-Life from Model Lake : 5.928E+005  hours   (2.47E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              88.41  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    87.66  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       0.0421          3.39         1000       
   Water     5.1             1.44e+003    1000       
   Soil      50.3            2.88e+003    1000       
   Sediment  44.5            1.3e+004     0          
     Persistence Time: 3.13e+003 hr




                    

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