ChemSpider 2D Image | 11beta-Hydroxy-17alpha-methyltestosterone | C20H30O3

11β-Hydroxy-17α-methyltestosterone

  • Molecular FormulaC20H30O3
  • Average mass318.450 Da
  • Monoisotopic mass318.219482 Da
  • ChemSpider ID13364
  • defined stereocentres - 7 of 7 defined stereocentres


More details:






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

(11β,17β)-11,17-Dihydroxy-17-methylandrost-4-en-3-on [German] [ACD/IUPAC Name]
(11β,17β)-11,17-Dihydroxy-17-methylandrost-4-en-3-one [ACD/IUPAC Name]
(11β,17β)-11,17-Dihydroxy-17-méthylandrost-4-én-3-one [French] [ACD/IUPAC Name]
(11-β,17-β)-11,17-dihydroxy-17-methylandrost-4-ene-3-one
1043-10-3 [RN]
11β-Hydroxy-17α-methyltestosterone
213-871-9 [EINECS]
Androst-4-en-3-one, 11,17-dihydroxy-17-methyl-, (11β,17β)- [ACD/Index Name]
Androst-4-en-3-one, 11β,17β-dihydroxy-17-methyl-
Testosterone, 11β-hydroxy-17-methyl-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

408KJY51K3 [DBID]
BRN 3214017 [DBID]
C14683 [DBID]
NSC 11677 [DBID]
NSC 3359 [DBID]
NSC11677 [DBID]
NSC3359 [DBID]
U 5437 [DBID]
U-5437 [DBID]
UNII:408KJY51K3 [DBID]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 475.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 85.2±6.0 kJ/mol
Flash Point: 255.5±25.2 °C
Index of Refraction: 1.573
Molar Refractivity: 89.3±0.4 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.36
ACD/LogD (pH 5.5): 2.83
ACD/BCF (pH 5.5): 82.76
ACD/KOC (pH 5.5): 821.10
ACD/LogD (pH 7.4): 2.83
ACD/BCF (pH 7.4): 82.76
ACD/KOC (pH 7.4): 821.10
Polar Surface Area: 58 Å2
Polarizability: 35.4±0.5 10-24cm3
Surface Tension: 49.0±5.0 dyne/cm
Molar Volume: 271.0±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) =  2.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  426.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  178.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.08E-010  (Modified Grain method)
    Subcooled liquid VP: 1.21E-008 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):  58.63
       log Kow used: 2.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  598.6 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 :   1.71E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.201E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.59  (KowWin est)
  Log Kaw used:  -8.155  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.745
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2097
   Biowin2 (Non-Linear Model)     :   0.0024
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9965  (months      )
   Biowin4 (Primary Survey Model) :   3.0352  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4417
   Biowin6 (MITI Non-Linear Model):   0.0825
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4203
 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):  1.61E-006 Pa (1.21E-008 mm Hg)
  Log Koa (Koawin est  ): 10.745
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.86 
       Octanol/air (Koa) model:  0.0136 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.985 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  0.522 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 112.1598 E-12 cm3/molecule-sec
      Half-Life =     0.095 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.144 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): 0.989 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  104.9
      Log Koc:  2.021 

 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 = 1.295 (BCF = 19.72)
       log Kow used: 2.59 (estimated)

 Volatilization from Water:
    Henry LC:  1.71E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  6.11E+006  hours   (2.546E+005 days)
    Half-Life from Model Lake : 6.666E+007  hours   (2.777E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               3.38  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.27  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       0.0358          2.09         1000       
   Water     16.7            1.44e+003    1000       
   Soil      83.1            2.88e+003    1000       
   Sediment  0.17            1.3e+004     0          
     Persistence Time: 1.76e+003 hr




                    

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