ChemSpider 2D Image | testololactone | C19H26O3

testololactone

  • Molecular FormulaC19H26O3
  • Average mass302.408 Da
  • Monoisotopic mass302.188202 Da
  • ChemSpider ID141246

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(4aS,4bR,10aR,10bS,12aS)-10a,12a-Dimethyl-3,4,4a,5,6,9,10,10a,10b,11,12,12a-dodecahydro-2H-naphtho[2,1-f]chromen-2,8(4bH)-dion [German] [ACD/IUPAC Name]
(4aS,4bR,10aR,10bS,12aS)-10a,12a-Dimethyl-3,4,4a,5,6,9,10,10a,10b,11,12,12a-dodecahydro-2H-naphtho[2,1-f]chromene-2,8(4bH)-dione [ACD/IUPAC Name]
(4aS,4bR,10aR,10bS,12aS)-10a,12a-Diméthyl-3,4,4a,5,6,9,10,10a,10b,11,12,12a-dodécahydro-2H-naphto[2,1-f]chromène-2,8(4bH)-dione [French] [ACD/IUPAC Name]
2H-Phenanthro[2,1-b]pyran-2,8(4bH)-dione, 3,4,4a,5,6,9,10,10a,10b,11,12,12a-dodecahydro-10a,12a-dimethyl-, (4aS,4bR,10aR,10bS,12aS)- [ACD/Index Name]
4416-57-3 [RN]
testololactone
(4aS,4bR,10aR,10bS,12aS)-10a,12a-dimethyl-4,4a,4b,5,6,9,10,10b,11,12-decahydro-3H-naphtho[2,1-f]chromene-2,8-dione
13,17-Secoandrost-4-en-17-oic acid, 13-hydroxy-3-oxo-, δ-lactone (8CI)
17&α;-oxo-D-homoandrost-4-ene-3,17-dione
17a-oxa-D-homoandrost-4-ene-3,17-dione
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

3RQL9VE1NB [DBID]
C04676 [DBID]
CHEBI:18084 [DBID]
NSC 12173 [DBID]
UNII:3RQL9VE1NB [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: 478.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.2±3.0 kJ/mol
Flash Point: 211.2±28.8 °C
Index of Refraction: 1.550
Molar Refractivity: 83.5±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.50
ACD/LogD (pH 5.5): 3.02
ACD/BCF (pH 5.5): 115.30
ACD/KOC (pH 5.5): 1041.07
ACD/LogD (pH 7.4): 3.02
ACD/BCF (pH 7.4): 115.30
ACD/KOC (pH 7.4): 1041.07
Polar Surface Area: 43 Å2
Polarizability: 33.1±0.5 10-24cm3
Surface Tension: 43.8±5.0 dyne/cm
Molar Volume: 262.0±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) =  2.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  423.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  158.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.52E-008  (Modified Grain method)
    Subcooled liquid VP: 2.2E-006 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):  127
       log Kow used: 2.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16.76 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 :   1.30E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.983E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.31  (KowWin est)
  Log Kaw used:  -5.275  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.585
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4167
   Biowin2 (Non-Linear Model)     :   0.2487
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2244  (months      )
   Biowin4 (Primary Survey Model) :   3.3113  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6113
   Biowin6 (MITI Non-Linear Model):   0.3645
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1268
 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):  0.000293 Pa (2.2E-006 mm Hg)
  Log Koa (Koawin est  ): 7.585
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0102 
       Octanol/air (Koa) model:  9.44E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.27 
       Mackay model           :  0.45 
       Octanol/air (Koa) model:  0.000755 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 101.8740 E-12 cm3/molecule-sec
      Half-Life =     0.105 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.260 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): 0.36 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4060
      Log Koc:  3.609 

 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 = 1.077 (BCF = 11.95)
       log Kow used: 2.31 (estimated)

 Volatilization from Water:
    Henry LC:  1.3E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       7834  hours   (326.4 days)
    Half-Life from Model Lake : 8.561E+004  hours   (3567 days)

 Removal In Wastewater Treatment:
    Total removal:               2.66  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.56  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0813          2.28         1000       
   Water     23.4            1.44e+003    1000       
   Soil      76.4            2.88e+003    1000       
   Sediment  0.143           1.3e+004     0          
     Persistence Time: 1.27e+003 hr

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