ChemSpider 2D Image | 6?-methylandrostenedione | C20H28O2

6?-methylandrostenedione

  • Molecular FormulaC20H28O2
  • Average mass300.435 Da
  • Monoisotopic mass300.208923 Da
  • ChemSpider ID9897073

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(6α)-6-Methylandrost-4-en-3,17-dion [German] [ACD/IUPAC Name]
(6α)-6-Methylandrost-4-ene-3,17-dione [ACD/IUPAC Name]
(6α)-6-Méthylandrost-4-ène-3,17-dione [French] [ACD/IUPAC Name]
2241-94-3 [RN]
6?-methylandrostenedione
Androst-4-ene-3,17-dione, 6-methyl-, (6α)- [ACD/Index Name]
(6S,8R,9S,10R,13S,14S)-6,10,13-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
6α-methylandrost-4-ene-3,17-dione
6α-methyl-androst-4-ene-3,17-dione
6α-Methyl-androst-4-ene-3,17-dione|6α-methyl-androst-4-ene-3,17-dione
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

47329QA2F6 [DBID]
UNII:47329QA2F6 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 437.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 69.4±3.0 kJ/mol
Flash Point: 163.2±25.7 °C
Index of Refraction: 1.546
Molar Refractivity: 86.3±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.39
ACD/LogD (pH 5.5): 3.23
ACD/BCF (pH 5.5): 168.02
ACD/KOC (pH 5.5): 1363.10
ACD/LogD (pH 7.4): 3.23
ACD/BCF (pH 7.4): 168.02
ACD/KOC (pH 7.4): 1363.10
Polar Surface Area: 34 Å2
Polarizability: 34.2±0.5 10-24cm3
Surface Tension: 41.4±5.0 dyne/cm
Molar Volume: 272.7±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) =  3.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  394.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  150.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.39E-006  (Modified Grain method)
    Subcooled liquid VP: 2.62E-005 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):  23.7
       log Kow used: 3.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15.254 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 :   4.89E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.319E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.18  (KowWin est)
  Log Kaw used:  -5.699  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.879
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2503
   Biowin2 (Non-Linear Model)     :   0.0036
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0660  (months      )
   Biowin4 (Primary Survey Model) :   3.0629  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3843
   Biowin6 (MITI Non-Linear Model):   0.0788
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6107
 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):  0.00349 Pa (2.62E-005 mm Hg)
  Log Koa (Koawin est  ): 8.879
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000859 
       Octanol/air (Koa) model:  0.000186 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0301 
       Mackay model           :  0.0643 
       Octanol/air (Koa) model:  0.0146 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 112.0745 E-12 cm3/molecule-sec
      Half-Life =     0.095 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.145 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0472 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4330
      Log Koc:  3.637 

 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 = 1.745 (BCF = 55.6)
       log Kow used: 3.18 (estimated)

 Volatilization from Water:
    Henry LC:  4.89E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.075E+004  hours   (864.8 days)
    Half-Life from Model Lake : 2.266E+005  hours   (9440 days)

 Removal In Wastewater Treatment:
    Total removal:               7.55  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.41  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       0.0504          2.09         1000       
   Water     14.4            1.44e+003    1000       
   Soil      85              2.88e+003    1000       
   Sediment  0.556           1.3e+004     0          
     Persistence Time: 1.7e+003 hr

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