ChemSpider 2D Image | Podolide | C19H22O5

Podolide

  • Molecular FormulaC19H22O5
  • Average mass330.375 Da
  • Monoisotopic mass330.146729 Da
  • ChemSpider ID89923

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(1aR,2R,5bS,8aS,8bR,10aS,10bR)-2-Isopropyl-5b,8a-dimethyl-5b,6,8a,8b,10a,10b-hexahydro-4H,9H-[2]benzofuro[7,1-fg]oxireno[i]isochromen-4,9-dion [German] [ACD/IUPAC Name]
(1aR,2R,5bS,8aS,8bR,10aS,10bR)-2-Isopropyl-5b,8a-dimethyl-5b,6,8a,8b,10a,10b-hexahydro-4H,9H-[2]benzofuro[7,1-fg]oxireno[i]isochromene-4,9-dione [ACD/IUPAC Name]
(1aR,2R,5bS,8aS,8bR,10aS,10bR)-2-Isopropyl-5b,8a-diméthyl-5b,6,8a,8b,10a,10b-hexahydro-4H,9H-[2]benzofuro[7,1-fg]oxiréno[i]isochromène-4,9-dione [French] [ACD/IUPAC Name]
2H,4H,9H-Furo[2',3',4':4,5]oxireno[2,3]naphtho[2,1-c]pyran-4,9-dione, 5b,6,8a,8b,10a,10b-hexahydro-5b,8a-dimethyl-2-(1-methylethyl)-, (1aR,2R,5bS,8aS,8bR,10aS,10bR)- [ACD/Index Name]
55786-36-2 [RN]
Podolide
(1aR,2R,5bS,8aS,8bR,10aS,10bR)-5b,8a-dimethyl-2-(propan-2-yl)-5b,6,8a,8b,10a,10b-hexahydro-4H,9H-[2]benzofuro[7,1-fg]oxireno[i]isochromene-4,9-dione
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL465652/
Podolactone B, 1,2-deepoxy-2,3-didehydro-3,15,16-trideoxy-

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

C09173 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 550.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.1±3.0 kJ/mol
Flash Point: 244.6±30.2 °C
Index of Refraction: 1.593
Molar Refractivity: 84.8±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.47
ACD/LogD (pH 5.5): 1.94
ACD/BCF (pH 5.5): 17.46
ACD/KOC (pH 5.5): 269.56
ACD/LogD (pH 7.4): 1.94
ACD/BCF (pH 7.4): 17.46
ACD/KOC (pH 7.4): 269.56
Polar Surface Area: 65 Å2
Polarizability: 33.6±0.5 10-24cm3
Surface Tension: 49.9±5.0 dyne/cm
Molar Volume: 250.3±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) =  0.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  457.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  182.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.3E-009  (Modified Grain method)
    Subcooled liquid VP: 3.23E-007 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):  3613
       log Kow used: 0.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.5634 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Epoxides
       Esters
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.99E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.783E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.41  (KowWin est)
  Log Kaw used:  -7.690  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.100
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0395
   Biowin2 (Non-Linear Model)     :   0.1069
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1045  (months      )
   Biowin4 (Primary Survey Model) :   3.3589  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6601
   Biowin6 (MITI Non-Linear Model):   0.2231
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7471
 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):  4.31E-005 Pa (3.23E-007 mm Hg)
  Log Koa (Koawin est  ): 8.100
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0697 
       Octanol/air (Koa) model:  3.09E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.716 
       Mackay model           :  0.848 
       Octanol/air (Koa) model:  0.00247 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 110.7167 E-12 cm3/molecule-sec
      Half-Life =     0.097 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.159 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): 0.782 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  527.6
      Log Koc:  2.722 

 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: 0.41 (estimated)

 Volatilization from Water:
    Henry LC:  4.99E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.133E+006  hours   (8.886E+004 days)
    Half-Life from Model Lake : 2.327E+007  hours   (9.694E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.0206          2.09         1000       
   Water     48.7            1.44e+003    1000       
   Soil      51.2            2.88e+003    1000       
   Sediment  0.0971          1.3e+004     0          
     Persistence Time: 1.09e+003 hr

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