ChemSpider 2D Image | Dihydrotestosterone formate | C20H30O3

Dihydrotestosterone formate

  • Molecular FormulaC20H30O3
  • Average mass318.450 Da
  • Monoisotopic mass318.218994 Da
  • ChemSpider ID20141229

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

5α,17β-Dihydrotestosterone methanoate
Androstanolone formate [INN]
Dihydrotestosterone formate [Wiki]
Stanolone formate [BAN]
(1S,2S,7S,10R,11S,14S,15S)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl formate [ACD/IUPAC Name]
[(5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] formate [ACD/IUPAC Name]

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

Density: 1.1±0.0 g/cm3
Boiling Point: 419.5±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.0 mmHg at 25°C
Enthalpy of Vaporization: 67.3±0.0 kJ/mol
Flash Point: 181.6±0.0 °C
Index of Refraction: 1.530
Molar Refractivity: 88.6±0.0 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.49
ACD/LogD (pH 5.5): 4.49
ACD/BCF (pH 5.5): 1520.38
ACD/KOC (pH 5.5): 6595.37
ACD/LogD (pH 7.4): 4.49
ACD/BCF (pH 7.4): 1520.38
ACD/KOC (pH 7.4): 6595.37
Polar Surface Area: 43 Å2
Polarizability: 35.1±0.0 10-24cm3
Surface Tension: 42.2±0.0 dyne/cm
Molar Volume: 286.4±0.0 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) =  3.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  385.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  140.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.28E-006  (Modified Grain method)
    Subcooled liquid VP: 1.89E-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):  9.358
       log Kow used: 3.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  34.227 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.68E-007  atm-m3/mole
   Group Method:   5.60E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.731E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.52  (KowWin est)
  Log Kaw used:  -4.634  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.154
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4091
   Biowin2 (Non-Linear Model)     :   0.2086
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1889  (months      )
   Biowin4 (Primary Survey Model) :   3.2881  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6020
   Biowin6 (MITI Non-Linear Model):   0.2554
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0944
 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):  0.00252 Pa (1.89E-005 mm Hg)
  Log Koa (Koawin est  ): 8.154
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00119 
       Octanol/air (Koa) model:  3.5E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0412 
       Mackay model           :  0.087 
       Octanol/air (Koa) model:  0.00279 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  37.9818 E-12 cm3/molecule-sec
      Half-Life =     0.282 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.379 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0641 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8107
      Log Koc:  3.909 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.171E+001  L/mol-sec
  Kb Half-Life at pH 8:      16.436  hours  
  Kb Half-Life at pH 7:       6.848  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.013 (BCF = 103.2)
       log Kow used: 3.52 (estimated)

 Volatilization from Water:
    Henry LC:  5.6E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.866E+005  hours   (7774 days)
    Half-Life from Model Lake : 2.036E+006  hours   (8.481E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              13.49  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.31  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       0.0243          6.76         1000       
   Water     9.86            1.44e+003    1000       
   Soil      89.2            2.88e+003    1000       
   Sediment  0.893           1.3e+004     0          
     Persistence Time: 2.57e+003 hr

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