ChemSpider 2D Image | 3-Oxoandrost-4-ene-16,17-diyl dipropanoate | C25H36O5

3-Oxoandrost-4-ene-16,17-diyl dipropanoate

  • Molecular FormulaC25H36O5
  • Average mass416.550 Da
  • Monoisotopic mass416.256287 Da
  • ChemSpider ID28806

More details:

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

3-Oxoandrost-4-en-16,17-diyl-dipropanoat [German] [ACD/IUPAC Name]
3-Oxoandrost-4-ene-16,17-diyl dipropanoate [ACD/IUPAC Name]
Androst-4-en-3-one, 16,17-bis(1-oxopropoxy)- [ACD/Index Name]
Dipropanoate de 3-oxoandrost-4-ène-16,17-diyle [French] [ACD/IUPAC Name]
16A,17B-DIHYDROXYANDROST-4-EN-3-ONE DIPROPIONATE
16-α, 17-β-bis (1-oxopropoxy)androst-4-en-3-one
16α-Hydroxytestosterone dipropionate
22204-52-0 [RN]
Androst-4-en-3-one, 16,17-bis (1-oxopropoxy)-, (16α, 17β)-
Androst-4-en-3-one, 16,17-bis(1-oxopropoxy)-, (16α,17β)-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC12203 [DBID]
SQ 9718 [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: 512.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.4±3.0 kJ/mol
Flash Point: 218.9±30.2 °C
Index of Refraction: 1.535
Molar Refractivity: 113.1±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.76
ACD/LogD (pH 5.5): 4.56
ACD/BCF (pH 5.5): 1712.58
ACD/KOC (pH 5.5): 7182.00
ACD/LogD (pH 7.4): 4.56
ACD/BCF (pH 7.4): 1712.58
ACD/KOC (pH 7.4): 7182.00
Polar Surface Area: 70 Å2
Polarizability: 44.8±0.5 10-24cm3
Surface Tension: 44.1±5.0 dyne/cm
Molar Volume: 363.2±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) =  4.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  452.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  174.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.22E-008  (Modified Grain method)
    Subcooled liquid VP: 4.35E-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):  0.2233
       log Kow used: 4.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.31354 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 :   9.64E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.995E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.72  (KowWin est)
  Log Kaw used:  -7.404  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.124
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5366
   Biowin2 (Non-Linear Model)     :   0.7946
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1123  (months      )
   Biowin4 (Primary Survey Model) :   3.3756  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7203
   Biowin6 (MITI Non-Linear Model):   0.2684
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8632
 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):  5.8E-005 Pa (4.35E-007 mm Hg)
  Log Koa (Koawin est  ): 12.124
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0517 
       Octanol/air (Koa) model:  0.327 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.651 
       Mackay model           :  0.805 
       Octanol/air (Koa) model:  0.963 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 106.6341 E-12 cm3/molecule-sec
      Half-Life =     0.100 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.204 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): 0.728 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.093E+004
      Log Koc:  4.321 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.612E-001  L/mol-sec
  Kb Half-Life at pH 8:      49.768  days   
  Kb Half-Life at pH 7:       1.363  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.937 (BCF = 865.8)
       log Kow used: 4.72 (estimated)

 Volatilization from Water:
    Henry LC:  9.64E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.24E+006  hours   (5.165E+004 days)
    Half-Life from Model Lake : 1.352E+007  hours   (5.635E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              66.90  percent
    Total biodegradation:        0.60  percent
    Total sludge adsorption:    66.29  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       0.0108          2.19         1000       
   Water     7.87            1.44e+003    1000       
   Soil      79.3            2.88e+003    1000       
   Sediment  12.9            1.3e+004     0          
     Persistence Time: 2.84e+003 hr

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