ChemSpider 2D Image | 3-Acetoxyandrost-5-ene-17-carboxylic acid | C22H32O4

3-Acetoxyandrost-5-ene-17-carboxylic acid

  • Molecular FormulaC22H32O4
  • Average mass360.487 Da
  • Monoisotopic mass360.230072 Da
  • ChemSpider ID467191

More details:

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

3-Acetoxyandrost-5-en-17-carbonsäure [German] [ACD/IUPAC Name]
3-Acetoxyandrost-5-ene-17-carboxylic acid [ACD/IUPAC Name]
Acide 3-acétoxyandrost-5-ène-17-carboxylique [French] [ACD/IUPAC Name]
Androst-5-ene-17-carboxylic acid, 3-(acetyloxy)- [ACD/Index Name]
3-(acetyloxy)androst-5-ene-17-carboxylic acid
5-acetyloxy-2,15-dimethyltetracyclo[8.7.0.0<2,7>.0<11,15>]heptadec-7-ene-14-carboxylic acid

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

NCIOpen2_008929 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 483.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 82.0±6.0 kJ/mol
Flash Point: 162.7±22.2 °C
Index of Refraction: 1.552
Molar Refractivity: 98.8±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.25
ACD/LogD (pH 5.5): 3.94
ACD/BCF (pH 5.5): 372.04
ACD/KOC (pH 5.5): 1431.82
ACD/LogD (pH 7.4): 2.14
ACD/BCF (pH 7.4): 5.97
ACD/KOC (pH 7.4): 22.98
Polar Surface Area: 64 Å2
Polarizability: 39.2±0.5 10-24cm3
Surface Tension: 46.5±5.0 dyne/cm
Molar Volume: 309.2±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) =  5.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  446.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  187.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.23E-008  (Modified Grain method)
    Subcooled liquid VP: 6.16E-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):  0.4662
       log Kow used: 5.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.8329 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.39E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.251E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.22  (KowWin est)
  Log Kaw used:  -6.465  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.685
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4549
   Biowin2 (Non-Linear Model)     :   0.3028
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4831  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6353  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5272
   Biowin6 (MITI Non-Linear Model):   0.1024
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5488
 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):  8.21E-005 Pa (6.16E-007 mm Hg)
  Log Koa (Koawin est  ): 11.685
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0365 
       Octanol/air (Koa) model:  0.119 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.569 
       Mackay model           :  0.745 
       Octanol/air (Koa) model:  0.905 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 113.1907 E-12 cm3/molecule-sec
      Half-Life =     0.094 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.134 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Fraction sorbed to airborne particulates (phi): 0.657 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.199E+004
      Log Koc:  4.079 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.266E-002  L/mol-sec
  Kb Half-Life at pH 8:     128.021  days   
  Kb Half-Life at pH 7:       3.505  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.750 (BCF = 5.623)
       log Kow used: 5.22 (estimated)

 Volatilization from Water:
    Henry LC:  8.39E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.325E+005  hours   (5521 days)
    Half-Life from Model Lake : 1.446E+006  hours   (6.023E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              83.55  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    82.84  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       0.0303          1.41         1000       
   Water     8.99            900          1000       
   Soil      58.1            1.8e+003     1000       
   Sediment  32.9            8.1e+003     0          
     Persistence Time: 1.75e+003 hr

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