ChemSpider 2D Image | Roxibolone | C21H28O5

Roxibolone

  • Molecular FormulaC21H28O5
  • Average mass360.444 Da
  • Monoisotopic mass360.193665 Da
  • ChemSpider ID62035
  • defined stereocentres - 7 of 7 defined stereocentres


More details:






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

(11b,17b)-11,17-Dihydroxy-17-methyl-3-oxoandrosta-1,4-diene-2-carboxylic Acid
(11β,17β)-11,17-Dihydroxy-17-methyl-3-oxoandrosta-1,4-dien-2-carbonsäure [German] [ACD/IUPAC Name]
(11β,17β)-11,17-Dihydroxy-17-methyl-3-oxoandrosta-1,4-diene-2-carboxylic acid [ACD/IUPAC Name]
3R7NLP419C
4513
60023-92-9 [RN]
Acide (11β,17β)-11,17-dihydroxy-17-méthyl-3-oxoandrosta-1,4-diène-2-carboxylique [French] [ACD/IUPAC Name]
Androsta-1,4-diene-2-carboxylic acid, 11,17-dihydroxy-17-methyl-3-oxo-, (11β,17β)- [ACD/Index Name]
Roxibolone [INN] [Wiki]
Roxibolono [Spanish]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 572.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.6 mmHg at 25°C
Enthalpy of Vaporization: 98.6±6.0 kJ/mol
Flash Point: 314.3±26.6 °C
Index of Refraction: 1.610
Molar Refractivity: 95.3±0.4 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.28
ACD/LogD (pH 5.5): -0.50
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.17
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 95 Å2
Polarizability: 37.8±0.5 10-24cm3
Surface Tension: 59.7±5.0 dyne/cm
Molar Volume: 274.6±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) =  1.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  509.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  216.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.71E-013  (Modified Grain method)
    Subcooled liquid VP: 3.02E-011 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):  482.7
       log Kow used: 1.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1690.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.76E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.663E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.69  (KowWin est)
  Log Kaw used:  -13.813  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.503
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2624
   Biowin2 (Non-Linear Model)     :   0.0025
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2683  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3602  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4647
   Biowin6 (MITI Non-Linear Model):   0.0506
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0670
 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):  4.03E-009 Pa (3.02E-011 mm Hg)
  Log Koa (Koawin est  ): 15.503
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  745 
       Octanol/air (Koa) model:  782 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  70.1880 E-12 cm3/molecule-sec
      Half-Life =     0.152 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.829 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): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 1.69 (estimated)

 Volatilization from Water:
    Henry LC:  3.76E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.956E+012  hours   (1.232E+011 days)
    Half-Life from Model Lake : 3.225E+013  hours   (1.344E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.04  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.95  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       0.000169        3.11         1000       
   Water     29.1            900          1000       
   Soil      70.8            1.8e+003     1000       
   Sediment  0.0834          8.1e+003     0          
     Persistence Time: 1.27e+003 hr




                    

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