ChemSpider 2D Image | davallialactone | C25H20O9

davallialactone

  • Molecular FormulaC25H20O9
  • Average mass464.421 Da
  • Monoisotopic mass464.110718 Da
  • ChemSpider ID20143993

  • Double-bond stereo - Double-bond stereo

More details:

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

(4Z)-3-(3,4-Dihydroxyphenyl)-6-[(E)-2-(3,4-dihydroxyphenyl)vinyl]-8-hydroxy-4-(2-oxopropyliden)-3a,4-dihydro-1H,3H-furo[3,4-c]oxepin-1-on [German] [ACD/IUPAC Name]
(4Z)-3-(3,4-Dihydroxyphenyl)-6-[(E)-2-(3,4-dihydroxyphenyl)vinyl]-8-hydroxy-4-(2-oxopropylidene)-3a,4-dihydro-1H,3H-furo[3,4-c]oxepin-1-one [ACD/IUPAC Name]
(4Z)-3-(3,4-Dihydroxyphényl)-6-[(E)-2-(3,4-dihydroxyphényl)vinyl]-8-hydroxy-4-(2-oxopropylidène)-3a,4-dihydro-1H,3H-furo[3,4-c]oxépin-1-one [French] [ACD/IUPAC Name]
1H,3H-Furo(3,4-c)oxepin-1-one, 3-(3,4-dihydroxyphenyl)-6-(2-(3,4-dihydroxyphenyl)ethenyl)-3a,4-dihydro-8-hydroxy-4-(2-oxopropylidene)-
1H,3H-Furo[3,4-c]oxepin-1-one, 3-(3,4-dihydroxyphenyl)-6-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-3a,4-dihydro-8-hydroxy-4-(2-oxopropylidene)-, (4Z)- [ACD/Index Name]
davallialactone [Wiki]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 794.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 121.2±3.0 kJ/mol
Flash Point: 275.7±26.4 °C
Index of Refraction: 1.749
Molar Refractivity: 117.6±0.4 cm3
#H bond acceptors: 9
#H bond donors: 5
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: -0.29
ACD/LogD (pH 5.5): -0.38
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.96
ACD/LogD (pH 7.4): -2.16
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 154 Å2
Polarizability: 46.6±0.5 10-24cm3
Surface Tension: 94.0±5.0 dyne/cm
Molar Volume: 289.0±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) =  1.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  732.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  321.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.78E-021  (Modified Grain method)
    Subcooled liquid VP: 8.26E-018 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):  342.9
       log Kow used: 1.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.9229 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.70E-030  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.736E-024 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.32  (KowWin est)
  Log Kaw used:  -28.158  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  29.478
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9821
   Biowin2 (Non-Linear Model)     :   0.7963
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6674  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6629  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2886
   Biowin6 (MITI Non-Linear Model):   0.0227
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0593
 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):  1.1E-015 Pa (8.26E-018 mm Hg)
  Log Koa (Koawin est  ): 29.478
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.72E+009 
       Octanol/air (Koa) model:  7.38E+016 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 291.7133 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 298.1733 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   26.400 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   25.828 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     9.386250 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    10.436251 E-17 cm3/molecule-sec [Trans-]
      Half-Life =   175.814 Min (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =   158.126 Min (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7275
      Log Koc:  3.862 

 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 = 0.316 (BCF = 2.069)
       log Kow used: 1.32 (estimated)

 Volatilization from Water:
    Henry LC:  1.7E-030 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.422E+026  hours   (3.093E+025 days)
    Half-Life from Model Lake : 8.097E+027  hours   (3.374E+026 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  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       5.75e-012       0.677        1000       
   Water     36.2            900          1000       
   Soil      63.8            1.8e+003     1000       
   Sediment  0.0839          8.1e+003     0          
     Persistence Time: 1.13e+003 hr

Click to predict properties on the Chemicalize site


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