ChemSpider 2D Image | 2-[(4-Hydroxyphenyl)(4-oxo-2,5-cyclohexadien-1-ylidene)methyl]benzoic acid | C20H14O4

2-[(4-Hydroxyphenyl)(4-oxo-2,5-cyclohexadien-1-ylidene)methyl]benzoic acid

  • Molecular FormulaC20H14O4
  • Average mass318.323 Da
  • Monoisotopic mass318.089203 Da
  • ChemSpider ID2016829

More details:

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

2-[(4-Hydroxyphenyl)(4-oxo-2,5-cyclohexadien-1-yliden)methyl]benzoesäure [German] [ACD/IUPAC Name]
2-[(4-Hydroxyphenyl)(4-oxo-2,5-cyclohexadien-1-ylidene)methyl]benzoic acid [ACD/IUPAC Name]
2-[(4-hydroxyphenyl)(4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzoic acid
Acide 2-[(4-hydroxyphényl)(4-oxo-2,5-cyclohexadién-1-ylidène)méthyl]benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 2-[(4-hydroxyphenyl)(4-oxo-2,5-cyclohexadien-1-ylidene)methyl]- [ACD/Index Name]
α-(p-Hydroxyphenyl)-α-(4-oxo-2,5-cyclohexadien-1-ylidene)-o-toluic acid
2-((4-Hydroxyphenyl)(4-oxo-2,5-cyclohexadien-1-ylidene)methyl)benzoic acid
2-((4-hydroxyphenyl)(4-oxocyclohexa-2,5-dienylidene)methyl)benzoic acid
2-[(4-hydroxyphenyl)(4-oxocyclohexa-2,5-dienylidene)methyl]benzoic acid
5768-87-6 [RN]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 595.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 93.4±3.0 kJ/mol
Flash Point: 328.1±26.6 °C
Index of Refraction: 1.688
Molar Refractivity: 89.5±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.36
ACD/LogD (pH 5.5): 1.58
ACD/BCF (pH 5.5): 3.21
ACD/KOC (pH 5.5): 22.53
ACD/LogD (pH 7.4): 0.44
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.64
Polar Surface Area: 75 Å2
Polarizability: 35.5±0.5 10-24cm3
Surface Tension: 64.3±3.0 dyne/cm
Molar Volume: 234.7±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) =  3.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  511.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  218.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.46E-011  (Modified Grain method)
    Subcooled liquid VP: 1.68E-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):  91.39
       log Kow used: 3.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  59.466 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.66E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.691E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.05  (KowWin est)
  Log Kaw used:  -14.825  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.875
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8955
   Biowin2 (Non-Linear Model)     :   0.7968
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6175  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4137  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4145
   Biowin6 (MITI Non-Linear Model):   0.1392
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2670
 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):  2.24E-007 Pa (1.68E-009 mm Hg)
  Log Koa (Koawin est  ): 17.875
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  13.4 
       Octanol/air (Koa) model:  1.84E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 108.0071 E-12 cm3/molecule-sec
      Half-Life =     0.099 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.188 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   116.815002 E-17 cm3/molecule-sec
      Half-Life =     0.010 Days (at 7E11 mol/cm3)
      Half-Life =     14.127 Min
   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    :  5894
      Log Koc:  3.770 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 3.05 (estimated)

 Volatilization from Water:
    Henry LC:  3.66E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.854E+013  hours   (1.189E+012 days)
    Half-Life from Model Lake : 3.114E+014  hours   (1.297E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               6.14  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.01  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       2.12e-007       0.214        1000       
   Water     12.7            900          1000       
   Soil      87              1.8e+003     1000       
   Sediment  0.322           8.1e+003     0          
     Persistence Time: 1.79e+003 hr


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