ChemSpider 2D Image | 9-DEHYDROMETHYLTESTOSTERONE | C20H28O2

9-DEHYDROMETHYLTESTOSTERONE

  • Molecular FormulaC20H28O2
  • Average mass300.435 Da
  • Monoisotopic mass300.208923 Da
  • ChemSpider ID191237

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(17β)-17-Hydroxy-17-methylandrosta-4,9(11)-dien-3-on [German] [ACD/IUPAC Name]
(17β)-17-Hydroxy-17-methylandrosta-4,9(11)-dien-3-one [ACD/IUPAC Name]
(17β)-17-Hydroxy-17-méthylandrosta-4,9(11)-dién-3-one [French] [ACD/IUPAC Name]
1039-17-4 [RN]
213-864-0 [EINECS]
9-DEHYDROMETHYLTESTOSTERONE
Androsta-4,9(11)-dien-3-one, 17-hydroxy-17-methyl-, (17β)- [ACD/Index Name]
Androsta-4,9(11)-dien-3-one, 17β-hydroxy-17-methyl-
(8S,10S,13S,14S,17S)-10,13,17-trimethyl-17-oxidanyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one
(8S,10S,13S,14S,17S)-17-hydroxy-10,13,17-trimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

DL21KQ84H4 [DBID]
C14684 [DBID]
NSC3356 [DBID]
U 5261 [DBID]
UNII:DL21KQ84H4 [DBID]
UNII-DL21KQ84H4 [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: 448.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 81.6±6.0 kJ/mol
Flash Point: 191.0±21.3 °C
Index of Refraction: 1.573
Molar Refractivity: 87.5±0.4 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.64
ACD/LogD (pH 5.5): 3.75
ACD/BCF (pH 5.5): 418.44
ACD/KOC (pH 5.5): 2619.20
ACD/LogD (pH 7.4): 3.75
ACD/BCF (pH 7.4): 418.44
ACD/KOC (pH 7.4): 2619.20
Polar Surface Area: 37 Å2
Polarizability: 34.7±0.5 10-24cm3
Surface Tension: 45.0±5.0 dyne/cm
Molar Volume: 265.6±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) =  3.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  393.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  156.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.24E-008  (Modified Grain method)
    Subcooled liquid VP: 2.78E-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):  30.92
       log Kow used: 3.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  30.091 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 :   4.86E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.585E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.64  (KowWin est)
  Log Kaw used:  -6.702  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.342
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0596
   Biowin2 (Non-Linear Model)     :   0.0010
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8764  (months      )
   Biowin4 (Primary Survey Model) :   2.9317  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3155
   Biowin6 (MITI Non-Linear Model):   0.0688
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7055
 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):  3.71E-005 Pa (2.78E-007 mm Hg)
  Log Koa (Koawin est  ): 10.342
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0809 
       Octanol/air (Koa) model:  0.0054 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.745 
       Mackay model           :  0.866 
       Octanol/air (Koa) model:  0.301 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 184.0978 E-12 cm3/molecule-sec
      Half-Life =     0.058 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.697 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     8.531250 E-17 cm3/molecule-sec
      Half-Life =     0.134 Days (at 7E11 mol/cm3)
      Half-Life =      3.224 Hrs
   Fraction sorbed to airborne particulates (phi): 0.806 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2097
      Log Koc:  3.322 

 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 = 2.101 (BCF = 126.1)
       log Kow used: 3.64 (estimated)

 Volatilization from Water:
    Henry LC:  4.86E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.088E+005  hours   (8701 days)
    Half-Life from Model Lake : 2.278E+006  hours   (9.492E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              16.63  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    16.42  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       0.0216          0.973        1000       
   Water     12.9            1.44e+003    1000       
   Soil      85.5            2.88e+003    1000       
   Sediment  1.58            1.3e+004     0          
     Persistence Time: 1.8e+003 hr

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