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ChemSpider 2D Image | (1E,4E)-1,5-Bis(4-hydroxy-3-methoxyphenyl)-1,4-pentadien-3-one | C19H18O5

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

  • Molecular FormulaC19H18O5
  • Average mass326.343 Da
  • Monoisotopic mass326.115417 Da
  • ChemSpider ID4976777
  • Double-bond stereo - Double-bond stereo


More details:






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

(1E,4E)-1,5-Bis(4-hydroxy-3-methoxyphenyl)-1,4-pentadien-3-on [German] [ACD/IUPAC Name]
(1E,4E)-1,5-Bis(4-hydroxy-3-methoxyphenyl)-1,4-pentadien-3-one [ACD/IUPAC Name]
(1E,4E)-1,5-Bis(4-hydroxy-3-méthoxyphényl)-1,4-pentadién-3-one [French] [ACD/IUPAC Name]
1,4-Pentadien-3-one, 1,5-bis(4-hydroxy-3-methoxyphenyl)-, (1E,4E)- [ACD/Index Name]
1,5-Bis(4-hydroxy-3-methoxyphenyl)-1,4-pentadien-3-one
1,5-BIS-(4-HYDROXY-3-METHOXYPHENYL)-1,4-PENTADIEN-3-ONE
CHEMBL128729
O=C(\C=C\c1cc(OC)c(O)cc1)\C=C\c1cc(OC)c(O)cc1

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

AIDS057940 [DBID]
AIDS-057940 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 536.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.4±3.0 kJ/mol
Flash Point: 193.6±23.6 °C
Index of Refraction: 1.656
Molar Refractivity: 94.8±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.33
ACD/LogD (pH 5.5): 2.81
ACD/BCF (pH 5.5): 80.89
ACD/KOC (pH 5.5): 807.69
ACD/LogD (pH 7.4): 2.81
ACD/BCF (pH 7.4): 80.07
ACD/KOC (pH 7.4): 799.54
Polar Surface Area: 76 Å2
Polarizability: 37.6±0.5 10-24cm3
Surface Tension: 53.5±3.0 dyne/cm
Molar Volume: 257.8±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) =  2.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  475.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  201.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.18E-011  (Modified Grain method)
    Subcooled liquid VP: 3.03E-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):  41.57
       log Kow used: 2.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  34.439 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 :   1.05E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.318E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.71  (KowWin est)
  Log Kaw used:  -16.367  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.077
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0944
   Biowin2 (Non-Linear Model)     :   0.9857
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4520  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5883  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4528
   Biowin6 (MITI Non-Linear Model):   0.1727
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0641
 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):  4.04E-007 Pa (3.03E-009 mm Hg)
  Log Koa (Koawin est  ): 19.077
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.43 
       Octanol/air (Koa) model:  2.93E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  95.6255 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 100.9455 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.342 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.271 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): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.657E+004
      Log Koc:  4.219 

 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 = 1.387 (BCF = 24.4)
       log Kow used: 2.71 (estimated)

 Volatilization from Water:
    Henry LC:  1.05E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.007E+015  hours   (4.197E+013 days)
    Half-Life from Model Lake : 1.099E+016  hours   (4.579E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               3.86  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.75  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       3.27e-009       2.23         1000       
   Water     14.3            900          1000       
   Soil      85.5            1.8e+003     1000       
   Sediment  0.176           8.1e+003     0          
     Persistence Time: 1.72e+003 hr




                    

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