ChemSpider 2D Image | Testosterone undecanoate | C30H48O3

Testosterone undecanoate

  • Molecular FormulaC30H48O3
  • Average mass456.700 Da
  • Monoisotopic mass456.360352 Da
  • ChemSpider ID58664

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(17b)-3-Oxoandrost-4-en-17-yl undecanoate
(17β)-3-Oxoandrost-4-en-17-yl undecanoate [ACD/IUPAC Name]
(17β)-3-Oxoandrost-4-en-17-yl-undecanoat [German] [ACD/IUPAC Name]
(1S,3aS,3bR,9aR,9bS,11aS)-9a,11a-dimethyl-7-oxo-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl undecanoate
227-712-6 [EINECS]
5949-44-0 [RN]
Andriol [Trade name]
H16A5VCT9C
Nebido [Trade name]
Pantestone [Trade name]
More...

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

Org 538 [DBID]
BRN 3176734 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 550.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.1±3.0 kJ/mol
Flash Point: 230.3±30.2 °C
Index of Refraction: 1.522
Molar Refractivity: 134.4±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 9.15
ACD/LogD (pH 5.5): 9.07
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 2052208.75
ACD/LogD (pH 7.4): 9.07
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 2052208.75
Polar Surface Area: 43 Å2
Polarizability: 53.3±0.5 10-24cm3
Surface Tension: 40.8±5.0 dyne/cm
Molar Volume: 440.3±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) =  8.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  504.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  214.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.07E-010  (Modified Grain method)
    Subcooled liquid VP: 2.16E-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):  5.078e-005
       log Kow used: 8.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.2522e-005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.94E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.450E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.69  (KowWin est)
  Log Kaw used:  -3.920  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.610
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4517
   Biowin2 (Non-Linear Model)     :   0.1896
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1817  (months      )
   Biowin4 (Primary Survey Model) :   3.3577  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6099
   Biowin6 (MITI Non-Linear Model):   0.2218
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2508
 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):  2.88E-006 Pa (2.16E-008 mm Hg)
  Log Koa (Koawin est  ): 12.610
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.04 
       Octanol/air (Koa) model:  1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.974 
       Mackay model           :  0.988 
       Octanol/air (Koa) model:  0.988 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 115.1829 E-12 cm3/molecule-sec
      Half-Life =     0.093 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.114 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): 0.981 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.243E+006
      Log Koc:  6.511 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.251E-002  L/mol-sec
  Kb Half-Life at pH 8:     356.436  days   
  Kb Half-Life at pH 7:       9.759  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.989 (BCF = 9.739)
       log Kow used: 8.69 (estimated)

 Volatilization from Water:
    Henry LC:  2.94E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      427.8  hours   (17.82 days)
    Half-Life from Model Lake :       4846  hours   (201.9 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.0183          2.04         1000       
   Water     1.37            1.44e+003    1000       
   Soil      30.9            2.88e+003    1000       
   Sediment  67.7            1.3e+004     0          
     Persistence Time: 4.8e+003 hr

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