ChemSpider 2D Image | (1E,4E)-1,5-Bis(3,4-dihydroxyphenyl)-1,4-pentadien-3-one | C17H14O5

(1E,4E)-1,5-Bis(3,4-dihydroxyphenyl)-1,4-pentadien-3-one

  • Molecular FormulaC17H14O5
  • Average mass298.290 Da
  • Monoisotopic mass298.084137 Da
  • ChemSpider ID4976778
  • Double-bond stereo - Double-bond stereo


More details:






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

(1E,4E)-1,5-Bis(3,4-dihydroxyphenyl)-1,4-pentadien-3-on [German] [ACD/IUPAC Name]
(1E,4E)-1,5-Bis(3,4-dihydroxyphenyl)-1,4-pentadien-3-one [ACD/IUPAC Name]
(1E,4E)-1,5-Bis(3,4-dihydroxyphényl)-1,4-pentadién-3-one [French] [ACD/IUPAC Name]
1,4-Pentadien-3-one, 1,5-bis(3,4-dihydroxyphenyl)-, (1E,4E)- [ACD/Index Name]
(1E,4E)-1,5-bis(3,4-dihydroxyphenyl)penta-1,4-dien-3-one
CHEMBL129073
O=C(\C=C\c1cc(O)c(O)cc1)\C=C\c1cc(O)c(O)cc1

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

AIDS057941 [DBID]
AIDS-057941 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 597.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 92.3±3.0 kJ/mol
Flash Point: 329.3±26.6 °C
Index of Refraction: 1.762
Molar Refractivity: 85.2±0.3 cm3
#H bond acceptors: 5
#H bond donors: 4
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.90
ACD/LogD (pH 5.5): 2.52
ACD/BCF (pH 5.5): 48.15
ACD/KOC (pH 5.5): 557.12
ACD/LogD (pH 7.4): 2.50
ACD/BCF (pH 7.4): 46.28
ACD/KOC (pH 7.4): 535.44
Polar Surface Area: 98 Å2
Polarizability: 33.8±0.5 10-24cm3
Surface Tension: 77.8±3.0 dyne/cm
Molar Volume: 206.6±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) =  2.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  497.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  211.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.99E-012  (Modified Grain method)
    Subcooled liquid VP: 6.72E-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):  767.6
       log Kow used: 2.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  55.541 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.24E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.574E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.10  (KowWin est)
  Log Kaw used:  -21.878  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.978
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0756
   Biowin2 (Non-Linear Model)     :   0.8759
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7430  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5539  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2734
   Biowin6 (MITI Non-Linear Model):   0.0784
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0996
 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):  8.96E-008 Pa (6.72E-010 mm Hg)
  Log Koa (Koawin est  ): 23.978
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  33.5 
       Octanol/air (Koa) model:  2.33E+011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  83.1810 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  88.5010 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.543 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.450 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     4.200000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =    13.097 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     6.549 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   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    :  8.579E+004
      Log Koc:  4.933 

 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 = 0.917 (BCF = 8.269)
       log Kow used: 2.10 (estimated)

 Volatilization from Water:
    Henry LC:  3.24E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.121E+020  hours   (1.3E+019 days)
    Half-Life from Model Lake : 3.405E+021  hours   (1.419E+020 days)

 Removal In Wastewater Treatment:
    Total removal:               2.35  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.25  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       5.53e-014       2.5          1000       
   Water     21.3            900          1000       
   Soil      78.6            1.8e+003     1000       
   Sediment  0.093           8.1e+003     0          
     Persistence Time: 1.47e+003 hr




                    

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