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Search term: OHCHQDNAWKFFKP (Found by InChIKey (skeleton match))
ChemSpider 2D Image | (1E,6E)-1,7-Bis(3,4-dimethoxyphenyl)-4-[(2E)-3-ethoxy-3-hydroxy-2-propen-1-ylidene]-1,6-heptadiene-3,5-dione | C28H30O8

(1E,6E)-1,7-Bis(3,4-dimethoxyphenyl)-4-[(2E)-3-ethoxy-3-hydroxy-2-propen-1-ylidene]-1,6-heptadiene-3,5-dione

  • Molecular FormulaC28H30O8
  • Average mass494.533 Da
  • Monoisotopic mass494.194061 Da
  • ChemSpider ID9866457

  • Double-bond stereo - Double-bond stereo

More details:

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

(1E,6E)-1,7-Bis(3,4-dimethoxyphenyl)-4-[(2E)-3-ethoxy-3-hydroxy-2-propen-1-yliden]-1,6-heptadien-3,5-dion [German] [ACD/IUPAC Name]
(1E,6E)-1,7-Bis(3,4-dimethoxyphenyl)-4-[(2E)-3-ethoxy-3-hydroxy-2-propen-1-ylidene]-1,6-heptadiene-3,5-dione [ACD/IUPAC Name]
(1E,6E)-1,7-Bis(3,4-diméthoxyphényl)-4-[(2E)-3-éthoxy-3-hydroxy-2-propén-1-ylidène]-1,6-heptadiène-3,5-dione [French] [ACD/IUPAC Name]
1,6-Heptadiene-3,5-dione, 1,7-bis(3,4-dimethoxyphenyl)-4-[(2E)-3-ethoxy-3-hydroxy-2-propen-1-ylidene]-, (1E,6E)- [ACD/Index Name]
(1E,6E)-1,7-bis(3,4-dimethoxyphenyl)-4-[(2E)-3-ethoxy-3-hydroxyprop-2-en-1-ylidene]hepta-1,6-diene-3,5-dione
7-(3,4-dimethoxyphenyl)-4-[3-(3,4-dimethoxyphenyl)-acryloyl]-5-hydroxy-hepta-2,4,6-trienoic acid ethyl ester

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

Density: 1.2±0.1 g/cm3
Boiling Point: 661.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 102.3±3.0 kJ/mol
Flash Point: 215.5±25.0 °C
Index of Refraction: 1.594
Molar Refractivity: 139.9±0.3 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 0
ACD/LogP: 4.59
ACD/LogD (pH 5.5): 2.58
ACD/BCF (pH 5.5): 30.18
ACD/KOC (pH 5.5): 201.92
ACD/LogD (pH 7.4): 0.81
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.48
Polar Surface Area: 101 Å2
Polarizability: 55.5±0.5 10-24cm3
Surface Tension: 44.9±3.0 dyne/cm
Molar Volume: 412.3±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) =  2.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  621.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  269.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.15E-017  (Modified Grain method)
    Subcooled liquid VP: 3E-014 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):  3.428
       log Kow used: 2.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0082318 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.41E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.167E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.76  (KowWin est)
  Log Kaw used:  -18.856  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.616
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8648
   Biowin2 (Non-Linear Model)     :   0.8534
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9801  (months      )
   Biowin4 (Primary Survey Model) :   3.5180  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5578
   Biowin6 (MITI Non-Linear Model):   0.0774
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7457
 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):  4E-012 Pa (3E-014 mm Hg)
  Log Koa (Koawin est  ): 21.616
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.5E+005 
       Octanol/air (Koa) model:  1.01E+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 = 125.4928 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 130.8128 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.023 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.981 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     6.150001 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     8.250000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     4.472 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     3.334 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   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    :  1938
      Log Koc:  3.287 

 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 = 1.423 (BCF = 26.5)
       log Kow used: 2.76 (estimated)

 Volatilization from Water:
    Henry LC:  3.41E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.818E+017  hours   (1.591E+016 days)
    Half-Life from Model Lake : 4.165E+018  hours   (1.736E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               4.10  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.99  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       1.02e-006       1.4          1000       
   Water     12.2            1.44e+003    1000       
   Soil      87.7            2.88e+003    1000       
   Sediment  0.177           1.3e+004     0          
     Persistence Time: 2.56e+003 hr

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