ChemSpider 2D Image | testolic acid | C19H28O4

testolic acid

  • Molecular FormulaC19H28O4
  • Average mass320.423 Da
  • Monoisotopic mass320.198761 Da
  • ChemSpider ID388627

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

1-Phenanthrenepropanoic acid, 1,2,3,4,4a,4b,5,6,7,9,10,10a-dodecahydro-2-hydroxy-2,4b-dimethyl-7-oxo-, (1S,2S,4aS,4bR,10aR)- [ACD/Index Name]
3-[(1S,2S,4aS,4bR,10aR)-2-Hydroxy-2,4b-dimethyl-7-oxo-1,2,3,4,4a,4b,5,6,7,9,10,10a-dodecahydro-1-phenanthrenyl]propanoic acid [ACD/IUPAC Name]
3-[(1S,2S,4aS,4bR,10aR)-2-Hydroxy-2,4b-dimethyl-7-oxo-1,2,3,4,4a,4b,5,6,7,9,10,10a-dodecahydro-1-phenanthrenyl]propansäure [German] [ACD/IUPAC Name]
Acide 3-[(1S,2S,4aS,4bR,10aR)-2-hydroxy-2,4b-diméthyl-7-oxo-1,2,3,4,4a,4b,5,6,7,9,10,10a-dodécahydro-1-phénanthrényl]propanoïque [French] [ACD/IUPAC Name]
testolic acid
13-hydroxy-3-oxo-13,17-secoandrost-4-en-17-oic acid
Testolate

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

C01618 [DBID]
CHEBI:17525 [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: 515.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 90.6±6.0 kJ/mol
Flash Point: 279.6±26.6 °C
Index of Refraction: 1.558
Molar Refractivity: 86.8±0.4 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.17
ACD/LogD (pH 5.5): 1.96
ACD/BCF (pH 5.5): 11.23
ACD/KOC (pH 5.5): 112.37
ACD/LogD (pH 7.4): 0.16
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.78
Polar Surface Area: 75 Å2
Polarizability: 34.4±0.5 10-24cm3
Surface Tension: 50.2±5.0 dyne/cm
Molar Volume: 269.4±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) =  2.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  453.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  190.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.74E-011  (Modified Grain method)
    Subcooled liquid VP: 4.79E-009 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):  248.5
       log Kow used: 2.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  29.94 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.48E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.483E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.90  (KowWin est)
  Log Kaw used:  -11.737  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.637
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3067
   Biowin2 (Non-Linear Model)     :   0.0082
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4089  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4419  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4545
   Biowin6 (MITI Non-Linear Model):   0.1190
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8199
 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):  6.39E-007 Pa (4.79E-009 mm Hg)
  Log Koa (Koawin est  ): 14.637
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.7 
       Octanol/air (Koa) model:  106 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 113.8845 E-12 cm3/molecule-sec
      Half-Life =     0.094 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.127 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): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  65.27
      Log Koc:  1.815 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 2.90 (estimated)

 Volatilization from Water:
    Henry LC:  4.48E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.339E+010  hours   (9.747E+008 days)
    Half-Life from Model Lake : 2.552E+011  hours   (1.063E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               4.92  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.81  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       8.21e-005       2.06         1000       
   Water     13.3            900          1000       
   Soil      86.5            1.8e+003     1000       
   Sediment  0.243           8.1e+003     0          
     Persistence Time: 1.76e+003 hr

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