ChemSpider 2D Image | isoagatholactone | C20H30O2

isoagatholactone

  • Molecular FormulaC20H30O2
  • Average mass302.451 Da
  • Monoisotopic mass302.224579 Da
  • ChemSpider ID9273832

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(3aS,3bR,5aS,9aS,9bR)-3b,6,6,9a-Tetramethyl-3a,3b,4,5,5a,6,7,8,9,9a,9b,10-dodecahydrophenanthro[1,2-c]furan-1(3H)-on [German] [ACD/IUPAC Name]
(3aS,3bR,5aS,9aS,9bR)-3b,6,6,9a-Tetramethyl-3a,3b,4,5,5a,6,7,8,9,9a,9b,10-dodecahydrophenanthro[1,2-c]furan-1(3H)-one [ACD/IUPAC Name]
(3aS,3bR,5aS,9aS,9bR)-3b,6,6,9a-Tétraméthyl-3a,3b,4,5,5a,6,7,8,9,9a,9b,10-dodécahydrophénanthro[1,2-c]furan-1(3H)-one [French] [ACD/IUPAC Name]
isoagatholactone
Phenanthro[1,2-c]furan-1(3H)-one, 3a,3b,4,5,5a,6,7,8,9,9a,9b,10-dodecahydro-3b,6,6,9a-tetramethyl-, (3aS,3bR,5aS,9aS,9bR)- [ACD/Index Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL465594/

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

Density: 1.1±0.1 g/cm3
Boiling Point: 425.8±14.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.1±3.0 kJ/mol
Flash Point: 180.0±17.5 °C
Index of Refraction: 1.537
Molar Refractivity: 88.0±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 6.03
ACD/LogD (pH 5.5): 5.54
ACD/BCF (pH 5.5): 9615.98
ACD/KOC (pH 5.5): 24695.41
ACD/LogD (pH 7.4): 5.54
ACD/BCF (pH 7.4): 9615.98
ACD/KOC (pH 7.4): 24695.41
Polar Surface Area: 26 Å2
Polarizability: 34.9±0.5 10-24cm3
Surface Tension: 39.3±5.0 dyne/cm
Molar Volume: 281.7±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) =  4.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  391.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  141.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.56E-007  (Modified Grain method)
    Subcooled liquid VP: 1.3E-005 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):  1.884
       log Kow used: 4.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.6785 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.53E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.808E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.45  (KowWin est)
  Log Kaw used:  -1.732  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.182
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2259
   Biowin2 (Non-Linear Model)     :   0.0850
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0346  (months      )
   Biowin4 (Primary Survey Model) :   3.1800  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5422
   Biowin6 (MITI Non-Linear Model):   0.2334
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1083
 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):  0.00173 Pa (1.3E-005 mm Hg)
  Log Koa (Koawin est  ): 6.182
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00173 
       Octanol/air (Koa) model:  3.73E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0588 
       Mackay model           :  0.122 
       Octanol/air (Koa) model:  2.99E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  49.5732 E-12 cm3/molecule-sec
      Half-Life =     0.216 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.589 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): 0.0902 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.103E+004
      Log Koc:  4.786 

 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 = 2.726 (BCF = 532.1)
       log Kow used: 4.45 (estimated)

 Volatilization from Water:
    Henry LC:  0.000453 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      4.022  hours
    Half-Life from Model Lake :      189.7  hours   (7.905 days)

 Removal In Wastewater Treatment:
    Total removal:              58.61  percent
    Total biodegradation:        0.46  percent
    Total sludge adsorption:    50.38  percent
    Total to Air:                7.77  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0992          2.16         1000       
   Water     6.86            1.44e+003    1000       
   Soil      87              2.88e+003    1000       
   Sediment  6.03            1.3e+004     0          
     Persistence Time: 1.56e+003 hr

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