ChemSpider 2D Image | Testolactone | C19H24O3

Testolactone

  • Molecular FormulaC19H24O3
  • Average mass300.392 Da
  • Monoisotopic mass300.172546 Da
  • ChemSpider ID13172
  • defined stereocentres - 5 of 5 defined stereocentres


More details:



Featured data source



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

(4aS,4bR,10aR,10bS,12aS)-10a,12a-Dimethyl-3,4,4a,5,6,10a,10b,11,12,12a-decahydro-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,5,6,10a,10b,11,12,12a-decahydro-2H-naphtho[2,1-f]chromene-2,8(4bH)-dione [ACD/IUPAC Name]
(4aS,4bR,10aR,10bS,12aS)-10a,12a-Diméthyl-3,4,4a,5,6,10a,10b,11,12,12a-décahydro-2H-naphto[2,1-f]chromène-2,8(4bH)-dione [French] [ACD/IUPAC Name]
1,2,3,4,4a,4b,7,9,10,10a-Decahydro-2-hydroxy-2,4b-dimethyl-7-oxo-1-phenanthrenepropionic Acid d-Lactone
13-Hydroxy-3-oxo-13,17-secoandrosta-1,4-dien-17-oic Acid d-Lactone
17a-Oxo-D-homo-1,4-androstadiene-3,17-dione
1839
213-534-6 [EINECS]
2H-Phenanthro[2,1-b]pyran-2,8(4bH)-dione, 3,4,4a,5,6,10a,10b,11,12,12a-decahydro-10a,12a-dimethyl-, (4aS,4bR,10aR,10bS,12aS)- [ACD/Index Name]
6J9BLA949Q
More...

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

C02197 [DBID]
CHEBI:9460 [DBID]
D00153 [DBID]
HSDB 3255 [DBID]
NCI60_001908 [DBID]
NSC 12173 [DBID]
NSC 23759 [DBID]
NSC-12173 [DBID]
NSC23759 [DBID]
SQ 9538 [DBID]
More...

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 482.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.7±3.0 kJ/mol
Flash Point: 213.4±28.8 °C
Index of Refraction: 1.567
Molar Refractivity: 83.4±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.52
ACD/LogD (pH 5.5): 3.07
ACD/BCF (pH 5.5): 127.72
ACD/KOC (pH 5.5): 1120.14
ACD/LogD (pH 7.4): 3.07
ACD/BCF (pH 7.4): 127.72
ACD/KOC (pH 7.4): 1120.14
Polar Surface Area: 43 Å2
Polarizability: 33.0±0.5 10-24cm3
Surface Tension: 45.1±5.0 dyne/cm
Molar Volume: 255.3±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) =  2.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  425.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  158.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.73E-008  (Modified Grain method)
    MP  (exp database):  218.5 deg C
    Subcooled liquid VP: 2.02E-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):  199.2
       log Kow used: 2.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14.25 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 :   6.11E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.433E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.09  (KowWin est)
  Log Kaw used:  -5.602  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.692
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4177
   Biowin2 (Non-Linear Model)     :   0.2541
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2288  (months      )
   Biowin4 (Primary Survey Model) :   3.3142  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5902
   Biowin6 (MITI Non-Linear Model):   0.2862
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0339
 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):  0.000269 Pa (2.02E-006 mm Hg)
  Log Koa (Koawin est  ): 7.692
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0111 
       Octanol/air (Koa) model:  1.21E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.287 
       Mackay model           :  0.471 
       Octanol/air (Koa) model:  0.000965 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  60.0170 E-12 cm3/molecule-sec
      Half-Life =     0.178 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.139 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.312500 E-17 cm3/molecule-sec
      Half-Life =     0.873 Days (at 7E11 mol/cm3)
      Half-Life =     20.955 Hrs
   Fraction sorbed to airborne particulates (phi): 0.379 (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 = 0.912 (BCF = 8.161)
       log Kow used: 2.09 (estimated)

 Volatilization from Water:
    Henry LC:  6.11E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.661E+004  hours   (692.1 days)
    Half-Life from Model Lake : 1.813E+005  hours   (7556 days)

 Removal In Wastewater Treatment:
    Total removal:               2.34  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.24  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       0.12            3.55         1000       
   Water     26.9            1.44e+003    1000       
   Soil      72.9            2.88e+003    1000       
   Sediment  0.119           1.3e+004     0          
     Persistence Time: 1.22e+003 hr




                    

Click to predict properties on the Chemicalize site





Feedback Form