ChemSpider 2D Image | 1-(4-Hydroxy-3-methoxyphenyl)-7-(4-hydroxyphenyl)-1,6-heptadiene-3,5-dione | C20H18O5

1-(4-Hydroxy-3-methoxyphenyl)-7-(4-hydroxyphenyl)-1,6-heptadiene-3,5-dione

  • Molecular FormulaC20H18O5
  • Average mass338.354 Da
  • Monoisotopic mass338.115417 Da
  • ChemSpider ID129416

More details:

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

1-(4-Hydroxy-3-methoxyphenyl)-7-(4-hydroxyphenyl)-1,6-heptadien-3,5-dion [German] [ACD/IUPAC Name]
1-(4-Hydroxy-3-methoxyphenyl)-7-(4-hydroxyphenyl)-1,6-heptadiene-3,5-dione [ACD/IUPAC Name]
1-(4-Hydroxy-3-méthoxyphényl)-7-(4-hydroxyphényl)-1,6-heptadiène-3,5-dione [French] [ACD/IUPAC Name]
1-(4-Hydroxy-3-methoxyphenyl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione
1,6-Heptadiene-3,5-dione, 1-(4-hydroxy-3-methoxyphenyl)-7-(4-hydroxyphenyl)- [ACD/Index Name]
24939-17-1 [RN]
22608-11-3 [RN]
33171-16-3 [RN]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 571.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 88.9±3.0 kJ/mol
Flash Point: 205.5±23.6 °C
Index of Refraction: 1.660
Molar Refractivity: 97.4±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.15
ACD/LogD (pH 5.5): 2.68
ACD/BCF (pH 5.5): 64.39
ACD/KOC (pH 5.5): 685.91
ACD/LogD (pH 7.4): 2.65
ACD/BCF (pH 7.4): 59.99
ACD/KOC (pH 7.4): 639.01
Polar Surface Area: 84 Å2
Polarizability: 38.6±0.5 10-24cm3
Surface Tension: 56.9±3.0 dyne/cm
Molar Volume: 263.9±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) =  3.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  497.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  211.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.08E-012  (Modified Grain method)
    Subcooled liquid VP: 6.79E-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):  30.6
       log Kow used: 3.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  28.409 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.19E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.030E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.46  (KowWin est)
  Log Kaw used:  -18.313  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.773
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9636
   Biowin2 (Non-Linear Model)     :   0.7963
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4611  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4716  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3968
   Biowin6 (MITI Non-Linear Model):   0.1333
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6239
 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):  9.05E-008 Pa (6.79E-010 mm Hg)
  Log Koa (Koawin est  ): 21.773
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  33.1 
       Octanol/air (Koa) model:  1.46E+009 
   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 = 161.5910 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 175.2710 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.794 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.732 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    :  7103
      Log Koc:  3.851 

 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 = 1.966 (BCF = 92.38)
       log Kow used: 3.46 (estimated)

 Volatilization from Water:
    Henry LC:  1.19E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  9.05E+016  hours   (3.771E+015 days)
    Half-Life from Model Lake : 9.873E+017  hours   (4.114E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              12.15  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    11.98  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       1.61e-010       1.42         1000       
   Water     11.7            900          1000       
   Soil      87.6            1.8e+003     1000       
   Sediment  0.769           8.1e+003     0          
     Persistence Time: 1.84e+003 hr

Click to predict properties on the Chemicalize site


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