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ChemSpider 2D Image | Boldenone | C19H26O2

Boldenone

  • Molecular FormulaC19H26O2
  • Average mass286.409 Da
  • Monoisotopic mass286.193268 Da
  • ChemSpider ID12744
  • defined stereocentres - 6 of 6 defined stereocentres


More details:



Featured data source



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

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(17β)-17-Hydroxyandrosta-1,4-dien-3-on [German] [ACD/IUPAC Name]
(17β)-17-Hydroxyandrosta-1,4-dien-3-one [ACD/IUPAC Name]
(17β)-17-Hydroxyandrosta-1,4-dién-3-one [French] [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

RU 18761 [DBID]
46431_RIEDEL [DBID]
c1125 [DBID]
C14502 [DBID]
NSC 79102 [DBID]
NSC79102 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 435.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 79.9±6.0 kJ/mol
Flash Point: 185.8±21.3 °C
Index of Refraction: 1.578
Molar Refractivity: 83.0±0.4 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.50
ACD/LogD (pH 5.5): 3.31
ACD/BCF (pH 5.5): 192.75
ACD/KOC (pH 5.5): 1503.84
ACD/LogD (pH 7.4): 3.31
ACD/BCF (pH 7.4): 192.75
ACD/KOC (pH 7.4): 1503.84
Polar Surface Area: 37 Å2
Polarizability: 32.9±0.5 10-24cm3
Surface Tension: 45.8±5.0 dyne/cm
Molar Volume: 250.3±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) =  3.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  391.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  145.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.19E-008  (Modified Grain method)
    MP  (exp database):  165 deg C
    Subcooled liquid VP: 3.28E-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):  117.4
       log Kow used: 3.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  42.667 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 :   1.65E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.820E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.05  (KowWin est)
  Log Kaw used:  -7.171  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.221
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4089
   Biowin2 (Non-Linear Model)     :   0.0210
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2795  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2349  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4617
   Biowin6 (MITI Non-Linear Model):   0.1109
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0335
 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):  4.37E-005 Pa (3.28E-007 mm Hg)
  Log Koa (Koawin est  ): 10.221
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0686 
       Octanol/air (Koa) model:  0.00408 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.712 
       Mackay model           :  0.846 
       Octanol/air (Koa) model:  0.246 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  65.4713 E-12 cm3/molecule-sec
      Half-Life =     0.163 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.960 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): 0.779 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1401
      Log Koc:  3.147 

 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 = 1.652 (BCF = 44.85)
       log Kow used: 3.05 (estimated)

 Volatilization from Water:
    Henry LC:  1.65E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.005E+005  hours   (2.502E+004 days)
    Half-Life from Model Lake : 6.551E+006  hours   (2.73E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               6.14  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.01  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       0.0462          3.3          1000       
   Water     14.8            900          1000       
   Soil      84.8            1.8e+003     1000       
   Sediment  0.376           8.1e+003     0          
     Persistence Time: 1.45e+003 hr




                    

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