ChemSpider 2D Image | (3alpha,5beta)-3-Hydroxy-10,17-dimethylgon-13(17)-en-16-one | C19H28O2

(3α,5β)-3-Hydroxy-10,17-dimethylgon-13(17)-en-16-one

  • Molecular FormulaC19H28O2
  • Average mass288.424 Da
  • Monoisotopic mass288.208923 Da
  • ChemSpider ID117898
  • defined stereocentres - 6 of 6 defined stereocentres


More details:






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

(3α,5β)-3-Hydroxy-10,17-dimethylgon-13(17)-en-16-on [German] [ACD/IUPAC Name]
(3α,5β)-3-Hydroxy-10,17-dimethylgon-13(17)-en-16-one [ACD/IUPAC Name]
(3α,5β)-3-Hydroxy-10,17-diméthylgon-13(17)-én-16-one [French] [ACD/IUPAC Name]
18-Norandrost-13(17)-en-16-one, 3-hydroxy-17-methyl-, (3α,5β)-
3α-Hydroxy-17-methyl-18-nor-5β-androst-13(17)-ene-16-one
Gon-13(17)-en-16-one, 3-hydroxy-10,17-dimethyl-, (3α,5β)- [ACD/Index Name]
3-hydroxy-17-methyl-18-norandrost-13(17)-ene-16-one
81354-99-6 [RN]
Steroid U

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

Density: 1.1±0.1 g/cm3
Boiling Point: 437.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 80.1±6.0 kJ/mol
Flash Point: 186.4±21.3 °C
Index of Refraction: 1.558
Molar Refractivity: 82.9±0.4 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.65
ACD/LogD (pH 5.5): 3.49
ACD/BCF (pH 5.5): 262.51
ACD/KOC (pH 5.5): 1876.01
ACD/LogD (pH 7.4): 3.49
ACD/BCF (pH 7.4): 262.51
ACD/KOC (pH 7.4): 1876.01
Polar Surface Area: 37 Å2
Polarizability: 32.8±0.5 10-24cm3
Surface Tension: 43.9±5.0 dyne/cm
Molar Volume: 257.0±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) =  3.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  395.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  144.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.57E-008  (Modified Grain method)
    Subcooled liquid VP: 2.57E-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):  62.27
       log Kow used: 3.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  56.17 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 :   4.16E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.569E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.36  (KowWin est)
  Log Kaw used:  -6.769  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.129
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5919
   Biowin2 (Non-Linear Model)     :   0.1048
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4871  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3854  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4214
   Biowin6 (MITI Non-Linear Model):   0.0927
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6793
 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):  3.43E-005 Pa (2.57E-007 mm Hg)
  Log Koa (Koawin est  ): 10.129
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0875 
       Octanol/air (Koa) model:  0.0033 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.76 
       Mackay model           :  0.875 
       Octanol/air (Koa) model:  0.209 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 136.6806 E-12 cm3/molecule-sec
      Half-Life =     0.078 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.939 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    48.059372 E-17 cm3/molecule-sec
      Half-Life =     0.024 Days (at 7E11 mol/cm3)
      Half-Life =     34.337 Min
   Fraction sorbed to airborne particulates (phi): 0.817 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1498
      Log Koc:  3.176 

 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 = 1.890 (BCF = 77.54)
       log Kow used: 3.36 (estimated)

 Volatilization from Water:
    Henry LC:  4.16E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.39E+005  hours   (9959 days)
    Half-Life from Model Lake : 2.608E+006  hours   (1.087E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              10.22  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    10.06  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       0.0173          0.439        1000       
   Water     17.5            900          1000       
   Soil      81.5            1.8e+003     1000       
   Sediment  0.914           8.1e+003     0          
     Persistence Time: 1.11e+003 hr




                    

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