ChemSpider 2D Image | odoratin | C15H22O4

odoratin

  • Molecular FormulaC15H22O4
  • Average mass266.333 Da
  • Monoisotopic mass266.151794 Da
  • ChemSpider ID2338384
  • defined stereocentres - 7 of 7 defined stereocentres


More details:






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

(3aR,4aS,5R,6R,7aS,8R,9aS)-5,6-Dihydroxy-4a,8-dimethyl-3-methylendecahydroazuleno[6,5-b]furan-2(3H)-on [German] [ACD/IUPAC Name]
(3aR,4aS,5R,6R,7aS,8R,9aS)-5,6-Dihydroxy-4a,8-dimethyl-3-methylenedecahydroazuleno[6,5-b]furan-2(3H)-one [ACD/IUPAC Name]
(3aR,4aS,5R,6R,7aS,8R,9aS)-5,6-Dihydroxy-4a,8-diméthyl-3-méthylènedécahydroazuléno[6,5-b]furan-2(3H)-one [French] [ACD/IUPAC Name]
6902-72-3 [RN]
Azuleno[6,5-b]furan-2(3H)-one, decahydro-5,6-dihydroxy-4a,8-dimethyl-3-methylene-, (3aR,4aS,5R,6R,7aS,8R,9aS)- [ACD/Index Name]
IAE4R6RO1N
odoratin
Azuleno(6,5-b)furan-2(3H)-one, decahydro-5,6-dihydroxy-4a,8-dimethyl-3-methylene-, (3aR-(3aα,4aβ,5β,6α,7aα,8α,9aβ))-
geigerinin
UNII:IAE4R6RO1N

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

Density: 1.2±0.1 g/cm3
Boiling Point: 432.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 79.5±6.0 kJ/mol
Flash Point: 160.2±22.2 °C
Index of Refraction: 1.555
Molar Refractivity: 69.7±0.4 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.78
ACD/LogD (pH 5.5): 0.95
ACD/BCF (pH 5.5): 3.13
ACD/KOC (pH 5.5): 78.73
ACD/LogD (pH 7.4): 0.95
ACD/BCF (pH 7.4): 3.13
ACD/KOC (pH 7.4): 78.73
Polar Surface Area: 67 Å2
Polarizability: 27.6±0.5 10-24cm3
Surface Tension: 48.0±5.0 dyne/cm
Molar Volume: 217.0±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) =  0.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  412.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  149.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.76E-009  (Modified Grain method)
    Subcooled liquid VP: 3.25E-008 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):  4938
       log Kow used: 0.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1682.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.82E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.249E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.69  (KowWin est)
  Log Kaw used:  -7.938  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.628
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9285
   Biowin2 (Non-Linear Model)     :   0.9785
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8586  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7979  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8005
   Biowin6 (MITI Non-Linear Model):   0.4302
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5097
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  4.33E-006 Pa (3.25E-008 mm Hg)
  Log Koa (Koawin est  ): 8.628
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.692 
       Octanol/air (Koa) model:  0.000104 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.962 
       Mackay model           :  0.982 
       Octanol/air (Koa) model:  0.00827 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  45.6133 E-12 cm3/molecule-sec
      Half-Life =     0.234 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.814 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): 0.972 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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: 0.69 (estimated)

 Volatilization from Water:
    Henry LC:  2.82E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.388E+006  hours   (1.412E+005 days)
    Half-Life from Model Lake : 3.696E+007  hours   (1.54E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       0.137           4.56         1000       
   Water     38.6            360          1000       
   Soil      61.2            720          1000       
   Sediment  0.0739          3.24e+003    0          
     Persistence Time: 515 hr




                    

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