ChemSpider 2D Image | 1,2,4,5-tetrahydrotestolactone | C19H28O3

1,2,4,5-tetrahydrotestolactone

  • Molecular FormulaC19H28O3
  • Average mass304.424 Da
  • Monoisotopic mass304.203857 Da
  • ChemSpider ID141362

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(4aS,4bR,6aS,10aS,10bS,12aS)-10a,12a-Dimethyltetradecahydro-2H-naphtho[2,1-f]chromen-2,8(4bH)-dion [German] [ACD/IUPAC Name]
(4aS,4bR,6aS,10aS,10bS,12aS)-10a,12a-Dimethyltetradecahydro-2H-naphtho[2,1-f]chromene-2,8(4bH)-dione [ACD/IUPAC Name]
(4aS,4bR,6aS,10aS,10bS,12aS)-10a,12a-Diméthyltétradécahydro-2H-naphto[2,1-f]chromène-2,8(4bH)-dione [French] [ACD/IUPAC Name]
(4aS,4bR,6aS,10aS,10bS,12aS)-Tetradecahydro-10a,12a-dimethyl-2H-phenanthro[2,1-b]pyran-2,8(4bH)-dione
1,2,4,5-tetrahydrotestolactone
2H-Phenanthro[2,1-b]pyran-2,8(4bH)-dione, tetradecahydro-10a,12a-dimethyl-, (4aS,4bR,6aS,10aS,10bS,12aS)- [ACD/Index Name]
7801-32-3 [RN]
D-Homo-17a-oxa-5α-androstane-3,17-dione
D-Homo-17a-oxaandrostane-3,17-dione, (5α)-

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

C14912 [DBID]
NSC 34417 [DBID]
NSC34417 [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: 456.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.6±3.0 kJ/mol
Flash Point: 200.5±28.8 °C
Index of Refraction: 1.518
Molar Refractivity: 83.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.78
ACD/LogD (pH 5.5): 3.15
ACD/BCF (pH 5.5): 146.15
ACD/KOC (pH 5.5): 1233.62
ACD/LogD (pH 7.4): 3.15
ACD/BCF (pH 7.4): 146.15
ACD/KOC (pH 7.4): 1233.62
Polar Surface Area: 43 Å2
Polarizability: 33.2±0.5 10-24cm3
Surface Tension: 38.7±3.0 dyne/cm
Molar Volume: 275.9±3.0 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) =  2.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  419.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  158.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.19E-007  (Modified Grain method)
    Subcooled liquid VP: 2.74E-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):  184.3
       log Kow used: 2.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  110.49 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.35E-007  atm-m3/mole
   Group Method:   8.68E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.586E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.10  (KowWin est)
  Log Kaw used:  -5.017  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.117
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4158
   Biowin2 (Non-Linear Model)     :   0.2434
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2199  (months      )
   Biowin4 (Primary Survey Model) :   3.3084  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6313
   Biowin6 (MITI Non-Linear Model):   0.3692
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1339
 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):  0.000365 Pa (2.74E-006 mm Hg)
  Log Koa (Koawin est  ): 7.117
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00821 
       Octanol/air (Koa) model:  3.21E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.229 
       Mackay model           :  0.396 
       Octanol/air (Koa) model:  0.000257 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  36.2364 E-12 cm3/molecule-sec
      Half-Life =     0.295 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.542 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.313 (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 = 0.921 (BCF = 8.332)
       log Kow used: 2.10 (estimated)

 Volatilization from Water:
    Henry LC:  8.68E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.177E+006  hours   (4.904E+004 days)
    Half-Life from Model Lake : 1.284E+007  hours   (5.35E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.35  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.25  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       0.00785         7.08         1000       
   Water     21.3            1.44e+003    1000       
   Soil      78.6            2.88e+003    1000       
   Sediment  0.0953          1.3e+004     0          
     Persistence Time: 1.95e+003 hr

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