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ChemSpider 2D Image | DESOXYMETHYLTESTOSTERONE | C20H32O

DESOXYMETHYLTESTOSTERONE

  • Molecular FormulaC20H32O
  • Average mass288.467 Da
  • Monoisotopic mass288.245331 Da
  • ChemSpider ID17611
  • defined stereocentres - 7 of 7 defined stereocentres


More details:






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

(5α,17β)-17-Methylandrost-2-en-17-ol [ACD/IUPAC Name]
(5α,17β)-17-Methylandrost-2-en-17-ol [German] [ACD/IUPAC Name]
(5α,17β)-17-Méthylandrost-2-én-17-ol [French] [ACD/IUPAC Name]
3275-64-7 [RN]
Androst-2-en-17-ol, 17-methyl-, (5α,17β)- [ACD/Index Name]
DESOXYMETHYLTESTOSTERONE
(5S,8R,9S,10S,13S,14S,17S)-10,13,17-trimethyl-1,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol
(5S,8R,9S,10S,13S,14S,17S)-10,13,17-Trimethyl-4,5,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-ol
17-Methyl-5-α-androst-2-en-17-β-ol
17-α-Methyl-(5-α)-δ(sup 2)-androstene-17-β-ol
More...

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

B9E9G5A169 [DBID]
Ba 2665 [DBID]
C15101 [DBID]
NSC 63329 [DBID]
NSC63329 [DBID]
Sc 11977 [DBID]
UNII:B9E9G5A169 [DBID]
UNII-B9E9G5A169 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 378.8±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 72.5±6.0 kJ/mol
Flash Point: 160.9±20.1 °C
Index of Refraction: 1.532
Molar Refractivity: 87.6±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 6.43
ACD/LogD (pH 5.5): 5.22
ACD/BCF (pH 5.5): 5482.68
ACD/KOC (pH 5.5): 16518.22
ACD/LogD (pH 7.4): 5.22
ACD/BCF (pH 7.4): 5482.68
ACD/KOC (pH 7.4): 16518.22
Polar Surface Area: 20 Å2
Polarizability: 34.7±0.5 10-24cm3
Surface Tension: 40.5±3.0 dyne/cm
Molar Volume: 282.8±3.0 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) =  5.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  354.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  124.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.84E-007  (Modified Grain method)
    Subcooled liquid VP: 3.76E-006 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):  1.24
       log Kow used: 5.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.9178 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.95E-005  atm-m3/mole
   Group Method:   3.62E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.175E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.35  (KowWin est)
  Log Kaw used:  -3.098  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.448
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0584
   Biowin2 (Non-Linear Model)     :   0.0019
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9253  (months      )
   Biowin4 (Primary Survey Model) :   2.9712  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2780
   Biowin6 (MITI Non-Linear Model):   0.0425
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3547
 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):  0.000501 Pa (3.76E-006 mm Hg)
  Log Koa (Koawin est  ): 8.448
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00598 
       Octanol/air (Koa) model:  6.89E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.178 
       Mackay model           :  0.324 
       Octanol/air (Koa) model:  0.00548 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  82.1802 E-12 cm3/molecule-sec
      Half-Life =     0.130 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.562 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec
      Half-Life =     0.057 Days (at 7E11 mol/cm3)
      Half-Life =      1.375 Hrs
   Fraction sorbed to airborne particulates (phi): 0.251 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.291E+004
      Log Koc:  4.360 

 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 = 3.423 (BCF = 2646)
       log Kow used: 5.35 (estimated)

 Volatilization from Water:
    Henry LC:  3.62E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       2749  hours   (114.5 days)
    Half-Life from Model Lake : 3.013E+004  hours   (1255 days)

 Removal In Wastewater Treatment:
    Total removal:              86.07  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    85.34  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       0.0167          0.955        1000       
   Water     6.42            1.44e+003    1000       
   Soil      52.6            2.88e+003    1000       
   Sediment  40.9            1.3e+004     0          
     Persistence Time: 2.67e+003 hr




                    

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