ChemSpider 2D Image | 1,7-bis(4-hydroxyphenyl)hepta-4E-6E-dien-3-one | C19H18O3

1,7-bis(4-hydroxyphenyl)hepta-4E-6E-dien-3-one

  • Molecular FormulaC19H18O3
  • Average mass294.344 Da
  • Monoisotopic mass294.125580 Da
  • ChemSpider ID8789085

  • Double-bond stereo - Double-bond stereo

More details:

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

(4E,6E)-1,7-Bis(4-hydroxyphenyl)-4,6-heptadien-3-on [German] [ACD/IUPAC Name]
(4E,6E)-1,7-Bis(4-hydroxyphenyl)-4,6-heptadien-3-one [ACD/IUPAC Name]
(4E,6E)-1,7-Bis(4-hydroxyphényl)-4,6-heptadién-3-one [French] [ACD/IUPAC Name]
1,7-bis(4-hydroxyphenyl)hepta-4E-6E-dien-3-one
4,6-Heptadien-3-one, 1,7-bis(4-hydroxyphenyl)-, (4E,6E)- [ACD/Index Name]
(4E,6E)-1,7-bis(4-hydroxyphenyl)hepta-4,6-dien-3-one
1,7-Bis(4-hydroxyphenyl)hepta-4,6-dien-3-one
332371-82-1 [RN]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL475829/
MFCD28975368
  • Miscellaneous

    • Chemical Class:

      A diarylheptanoid that is 4<stereo>E</stereo>-6<stereo>E</stereo>-dien-3-one substituted by 4-hydroxyphenyl group at positions 1 and 7. It has been isolated from the rhizomes of <ital>Curcuma kwangsi ensis</ital>. ChEBI CHEBI:70702
      A diarylheptanoid that is 4E-6E-dien-3-one substituted by 4-hydroxyphenyl group at positions 1 and 7. It has been isolated from the rhizomes of Curcuma kwangsi; ensis. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:70702
      A diarylheptanoid that is 4E-6E-dien-3-one substituted by 4-hydroxyphenyl group at positions 1 and 7. It has been isolated from the rhizomes of Curcuma kwangsiensis. ChEBI CHEBI:70702

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

Density: 1.2±0.1 g/cm3
Boiling Point: 542.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 85.1±3.0 kJ/mol
Flash Point: 295.7±25.2 °C
Index of Refraction: 1.648
Molar Refractivity: 89.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.89
ACD/LogD (pH 5.5): 2.99
ACD/BCF (pH 5.5): 111.20
ACD/KOC (pH 5.5): 1014.36
ACD/LogD (pH 7.4): 2.99
ACD/BCF (pH 7.4): 110.52
ACD/KOC (pH 7.4): 1008.21
Polar Surface Area: 58 Å2
Polarizability: 35.3±0.5 10-24cm3
Surface Tension: 54.1±3.0 dyne/cm
Molar Volume: 244.7±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) =  4.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  451.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  189.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.87E-010  (Modified Grain method)
    Subcooled liquid VP: 1.51E-008 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):  17.75
       log Kow used: 4.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11.83 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 :   1.71E-015  atm-m3/mole
   Group Method:   4.66E-017  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.262E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.04  (KowWin est)
  Log Kaw used:  -13.155  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.195
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9005
   Biowin2 (Non-Linear Model)     :   0.6836
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5641  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4117  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1669
   Biowin6 (MITI Non-Linear Model):   0.0583
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5477
 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):  2.01E-006 Pa (1.51E-008 mm Hg)
  Log Koa (Koawin est  ): 17.195
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.49 
       Octanol/air (Koa) model:  3.85E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.982 
       Mackay model           :  0.992 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 204.5202 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.628 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     9.720000 E-17 cm3/molecule-sec
      Half-Life =     0.118 Days (at 7E11 mol/cm3)
      Half-Life =      2.830 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.987 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.068E+005
      Log Koc:  5.028 

 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 = 2.413 (BCF = 259)
       log Kow used: 4.04 (estimated)

 Volatilization from Water:
    Henry LC:  4.66E-017 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.156E+013  hours   (8.981E+011 days)
    Half-Life from Model Lake : 2.352E+014  hours   (9.798E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              31.92  percent
    Total biodegradation:        0.34  percent
    Total sludge adsorption:    31.59  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       2.53e-008       0.869        1000       
   Water     10.9            900          1000       
   Soil      86.3            1.8e+003     1000       
   Sediment  2.82            8.1e+003     0          
     Persistence Time: 1.89e+003 hr

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