ChemSpider 2D Image | polygalolide A | C19H18O7

polygalolide A

  • Molecular FormulaC19H18O7
  • Average mass358.342 Da
  • Monoisotopic mass358.105255 Da
  • ChemSpider ID558811

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(1S,5S,6E,8R,10R)-6-(4-Hydroxy-3-methoxybenzyliden)-4,9,12-trioxatetracyclo[6.5.1.01,10.05,10]tetradecan-7,13-dion [German] [ACD/IUPAC Name]
(1S,5S,6E,8R,10R)-6-(4-Hydroxy-3-methoxybenzylidene)-4,9,12-trioxatetracyclo[6.5.1.01,10.05,10]tetradecane-7,13-dione [ACD/IUPAC Name]
(1S,5S,6E,8R,10R)-6-(4-Hydroxy-3-méthoxybenzylidène)-4,9,12-trioxatétracyclo[6.5.1.01,10.05,10]tétradécane-7,13-dione [French] [ACD/IUPAC Name]
8H-2,7a-Methano-10H-furo[3,4-c]pyrano[3,2-b]pyran-3,8(2H)-dione, tetrahydro-4-[(4-hydroxy-3-methoxyphenyl)methylene]-, (2R,4E,4aS,7aS,10aR)- [ACD/Index Name]
polygalolide A
rel-(2R,4E,4aS,7aS,10aR)-4-(4-hydroxy-3-methoxybenzylidene)tetrahydro-2,7a-methanofuro[3,4-c]pyrano[3,2-b]pyran-3,8-dione

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

Density: 1.5±0.1 g/cm3
Boiling Point: 660.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 100.7±3.0 kJ/mol
Flash Point: 244.2±25.0 °C
Index of Refraction: 1.654
Molar Refractivity: 87.2±0.4 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.68
ACD/LogD (pH 5.5): 1.58
ACD/BCF (pH 5.5): 9.37
ACD/KOC (pH 5.5): 172.60
ACD/LogD (pH 7.4): 1.58
ACD/BCF (pH 7.4): 9.23
ACD/KOC (pH 7.4): 170.18
Polar Surface Area: 91 Å2
Polarizability: 34.6±0.5 10-24cm3
Surface Tension: 68.4±5.0 dyne/cm
Molar Volume: 237.9±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) =  -0.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  514.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.18E-011  (Modified Grain method)
    Subcooled liquid VP: 1.41E-009 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):  1.896e+004
       log Kow used: -0.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4803.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.90E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.935E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.63  (KowWin est)
  Log Kaw used:  -16.926  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.296
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0569
   Biowin2 (Non-Linear Model)     :   0.0037
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0817  (months      )
   Biowin4 (Primary Survey Model) :   3.3279  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6402
   Biowin6 (MITI Non-Linear Model):   0.2593
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1487
 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):  1.88E-007 Pa (1.41E-009 mm Hg)
  Log Koa (Koawin est  ): 16.296
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  16 
       Octanol/air (Koa) model:  4.85E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 171.9321 E-12 cm3/molecule-sec
      Half-Life =     0.062 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.747 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  35
      Log Koc:  1.544 

 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: -0.63 (estimated)

 Volatilization from Water:
    Henry LC:  2.9E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.822E+015  hours   (1.592E+014 days)
    Half-Life from Model Lake : 4.169E+016  hours   (1.737E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  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       3.07e-009       0.858        1000       
   Water     49.3            1.44e+003    1000       
   Soil      50.6            2.88e+003    1000       
   Sediment  0.0961          1.3e+004     0          
     Persistence Time: 1.17e+003 hr

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