ChemSpider 2D Image | Decarboxylated 8,5'-diferulic acid | C19H18O6

Decarboxylated 8,5'-diferulic acid

  • Molecular FormulaC19H18O6
  • Average mass342.343 Da
  • Monoisotopic mass342.110352 Da
  • ChemSpider ID8512879
  • Double-bond stereo - Double-bond stereo


More details:






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

(2E)-3-{4-Hydroxy-3-[(E)-2-(4-hydroxy-3-methoxyphenyl)vinyl]-5-methoxyphenyl}acrylic acid [ACD/IUPAC Name]
(2E)-3-{4-Hydroxy-3-[(E)-2-(4-hydroxy-3-methoxyphenyl)vinyl]-5-methoxyphenyl}acrylsäure [German] [ACD/IUPAC Name]
2-Propenoic acid, 3-[4-hydroxy-3-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-5-methoxyphenyl]-, (2E)- [ACD/Index Name]
8,5'-DiFA (DC)
8,5'-diFA (decarboxylated form)
Acide (2E)-3-{4-hydroxy-3-[(E)-2-(4-hydroxy-3-méthoxyphényl)vinyl]-5-méthoxyphényl}acrylique [French] [ACD/IUPAC Name]
Decarboxylated 8,5'-diferulic acid [Wiki]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 569.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 89.8±3.0 kJ/mol
Flash Point: 205.4±23.6 °C
Index of Refraction: 1.704
Molar Refractivity: 98.2±0.3 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.30
ACD/LogD (pH 5.5): 1.88
ACD/BCF (pH 5.5): 7.63
ACD/KOC (pH 5.5): 63.35
ACD/LogD (pH 7.4): 0.10
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.05
Polar Surface Area: 96 Å2
Polarizability: 38.9±0.5 10-24cm3
Surface Tension: 61.9±3.0 dyne/cm
Molar Volume: 253.1±3.0 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) =  3.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  523.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.73E-013  (Modified Grain method)
    Subcooled liquid VP: 1.17E-010 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):  26.45
       log Kow used: 3.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  51.055 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.13E-020  atm-m3/mole
   Group Method:   1.86E-019  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.487E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.29  (KowWin est)
  Log Kaw used:  -18.335  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.625
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1527
   Biowin2 (Non-Linear Model)     :   0.9940
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8037  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9730  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4604
   Biowin6 (MITI Non-Linear Model):   0.1362
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6099
 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):  1.56E-008 Pa (1.17E-010 mm Hg)
  Log Koa (Koawin est  ): 21.625
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  192 
       Octanol/air (Koa) model:  1.04E+009 
   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 = 118.7876 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 129.0476 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.081 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.995 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    27.299999 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.015 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.007 Hrs (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    :  8594
      Log Koc:  3.934 

 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: 3.29 (estimated)

 Volatilization from Water:
    Henry LC:  1.86E-019 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 5.824E+015  hours   (2.427E+014 days)
    Half-Life from Model Lake : 6.354E+016  hours   (2.647E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               9.07  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.91  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       3.64e-008       1.04         1000       
   Water     16.4            360          1000       
   Soil      83.1            720          1000       
   Sediment  0.477           3.24e+003    0          
     Persistence Time: 781 hr




                    

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