ChemSpider 2D Image | 7-(3,4-Dihydroxyphenyl)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-3-heptanone | C20H24O6

7-(3,4-Dihydroxyphenyl)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-3-heptanone

  • Molecular FormulaC20H24O6
  • Average mass360.401 Da
  • Monoisotopic mass360.157288 Da
  • ChemSpider ID10187813

More details:

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

3-Heptanone, 7-(3,4-dihydroxyphenyl)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)- [ACD/Index Name]
7-(3,4-Dihydroxyphenyl)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-3-heptanon [German] [ACD/IUPAC Name]
7-(3,4-Dihydroxyphenyl)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-3-heptanone [ACD/IUPAC Name]
7-(3,4-Dihydroxyphényl)-5-hydroxy-1-(4-hydroxy-3-méthoxyphényl)-3-heptanone [French] [ACD/IUPAC Name]
7-(3,4-dihydroxyphenyl)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)heptan-3-one
5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-7-(3,4-dihydroxyphenyl)heptan-3-one

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

Density: 1.3±0.1 g/cm3
Boiling Point: 648.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 100.4±3.0 kJ/mol
Flash Point: 231.3±25.0 °C
Index of Refraction: 1.612
Molar Refractivity: 97.3±0.3 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 1.18
ACD/LogD (pH 5.5): 1.42
ACD/BCF (pH 5.5): 7.02
ACD/KOC (pH 5.5): 140.45
ACD/LogD (pH 7.4): 1.41
ACD/BCF (pH 7.4): 6.96
ACD/KOC (pH 7.4): 139.23
Polar Surface Area: 107 Å2
Polarizability: 38.6±0.5 10-24cm3
Surface Tension: 59.1±3.0 dyne/cm
Molar Volume: 279.8±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) =  1.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  535.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  229.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.78E-014  (Modified Grain method)
    Subcooled liquid VP: 1.53E-011 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):  1314
       log Kow used: 1.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  753.63 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.44E-024  atm-m3/mole
   Group Method:   1.99E-024  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.530E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.99  (KowWin est)
  Log Kaw used:  -22.001  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.991
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3302
   Biowin2 (Non-Linear Model)     :   0.9908
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5015  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4941  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3426
   Biowin6 (MITI Non-Linear Model):   0.1717
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0135
 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):  2.04E-009 Pa (1.53E-011 mm Hg)
  Log Koa (Koawin est  ): 23.991
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.47E+003 
       Octanol/air (Koa) model:  2.4E+011 
   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 = 135.6859 E-12 cm3/molecule-sec
      Half-Life =     0.079 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.946 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  6284
      Log Koc:  3.798 

 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 = 0.183 (BCF = 1.524)
       log Kow used: 1.99 (estimated)

 Volatilization from Water:
    Henry LC:  1.99E-024 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 5.585E+020  hours   (2.327E+019 days)
    Half-Life from Model Lake : 6.093E+021  hours   (2.539E+020 days)

 Removal In Wastewater Treatment:
    Total removal:               2.24  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.14  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       1.69e-012       1.89         1000       
   Water     23.2            900          1000       
   Soil      76.7            1.8e+003     1000       
   Sediment  0.0885          8.1e+003     0          
     Persistence Time: 1.42e+003 hr

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