ChemSpider 2D Image | 5-Hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-phenyl-3-heptanone | C20H24O4

5-Hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-phenyl-3-heptanone

  • Molecular FormulaC20H24O4
  • Average mass328.402 Da
  • Monoisotopic mass328.167450 Da
  • ChemSpider ID4476840

More details:

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

3-Heptanone, 5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-phenyl- [ACD/Index Name]
5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-phenyl-3- heptanone
5-Hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-phenyl-3-heptanon [German] [ACD/IUPAC Name]
5-Hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-phenyl-3-heptanone [ACD/IUPAC Name]
5-Hydroxy-7-(4-hydroxy-3-méthoxyphényl)-1-phényl-3-heptanone [French] [ACD/IUPAC Name]
5-Hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-phenylheptan-3-one
79559-61-8 [RN]
[79559-61-8] [RN]
5-HPH
5-Hydroxy-7-(4"-hydroxy-3"-methoxyphenyl)-1-phenyl-3-heptanone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 552.1±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 87.6±3.0 kJ/mol
    Flash Point: 196.1±23.6 °C
    Index of Refraction: 1.575
    Molar Refractivity: 93.5±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 2.52
    ACD/LogD (pH 5.5): 2.58
    ACD/BCF (pH 5.5): 53.96
    ACD/KOC (pH 5.5): 604.57
    ACD/LogD (pH 7.4): 2.58
    ACD/BCF (pH 7.4): 53.86
    ACD/KOC (pH 7.4): 603.43
    Polar Surface Area: 67 Å2
    Polarizability: 37.1±0.5 10-24cm3
    Surface Tension: 48.3±3.0 dyne/cm
    Molar Volume: 282.9±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) =  2.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  465.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  194.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.43E-011  (Modified Grain method)
    Subcooled liquid VP: 2.05E-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):  81.49
       log Kow used: 2.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  190.13 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.26E-016  atm-m3/mole
   Group Method:   1.31E-016  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.819E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.95  (KowWin est)
  Log Kaw used:  -14.034  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.984
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2419
   Biowin2 (Non-Linear Model)     :   0.9941
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4815  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4658  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3258
   Biowin6 (MITI Non-Linear Model):   0.2000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1206
 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):  2.73E-007 Pa (2.05E-009 mm Hg)
  Log Koa (Koawin est  ): 16.984
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  11 
       Octanol/air (Koa) model:  2.37E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  83.2398 E-12 cm3/molecule-sec
      Half-Life =     0.128 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.542 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2347
      Log Koc:  3.370 

 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 = 0.923 (BCF = 8.367)
       log Kow used: 2.95 (estimated)

 Volatilization from Water:
    Henry LC:  1.31E-016 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 8.099E+012  hours   (3.375E+011 days)
    Half-Life from Model Lake : 8.836E+013  hours   (3.682E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               5.29  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.17  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       5.65e-007       3.08         1000       
   Water     13              900          1000       
   Soil      86.7            1.8e+003     1000       
   Sediment  0.266           8.1e+003     0          
     Persistence Time: 1.77e+003 hr

    Click to predict properties on the Chemicalize site


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