ChemSpider 2D Image | 4-hydroxyphenylglyoxylate | C8H6O4

4-hydroxyphenylglyoxylate

  • Molecular FormulaC8H6O4
  • Average mass166.131 Da
  • Monoisotopic mass166.026611 Da
  • ChemSpider ID348

More details:

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

(4-Hydroxyphenyl)(oxo)acetic acid [ACD/IUPAC Name]
(4-Hydroxyphenyl)(oxo)essigsäure [German] [ACD/IUPAC Name]
15573-67-8 [RN]
4-hydroxyphenylglyoxylate
4-Hydroxyphenylglyoxylic acid
Acide (4-hydroxyphényl)(oxo)acétique [French] [ACD/IUPAC Name]
Benzeneacetic acid, 4-hydroxy-α-oxo- [ACD/Index Name]
(4-Hydroxy-phenyl)-oxo-acetic acid
2-(4-Hydroxyphenyl)-2-oxoacetate
2-(4-hydroxyphenyl)-2-oxoacetic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

C03590 [DBID]
CHEBI:28719 [DBID]
CHEMBL129918 [DBID]
CPD-142 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 358.9±34.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 63.8±3.0 kJ/mol
    Flash Point: 185.0±22.2 °C
    Index of Refraction: 1.614
    Molar Refractivity: 39.7±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 0.32
    ACD/LogD (pH 5.5): -2.65
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -3.42
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 75 Å2
    Polarizability: 15.7±0.5 10-24cm3
    Surface Tension: 69.5±3.0 dyne/cm
    Molar Volume: 114.0±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) =  0.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  337.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  117.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.68E-006  (Modified Grain method)
    Subcooled liquid VP: 7.23E-005 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):  1.46e+005
       log Kow used: 0.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.1643e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.49E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.300E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.72  (KowWin est)
  Log Kaw used:  -11.736  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.456
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8570
   Biowin2 (Non-Linear Model)     :   0.9004
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2530  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.0333  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4962
   Biowin6 (MITI Non-Linear Model):   0.4584
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7219
 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):  0.00964 Pa (7.23E-005 mm Hg)
  Log Koa (Koawin est  ): 12.456
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000311 
       Octanol/air (Koa) model:  0.701 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0111 
       Mackay model           :  0.0243 
       Octanol/air (Koa) model:  0.982 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.0409 E-12 cm3/molecule-sec
      Half-Life =     0.345 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.135 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0177 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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: 0.72 (estimated)

 Volatilization from Water:
    Henry LC:  4.49E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.681E+010  hours   (7.003E+008 days)
    Half-Life from Model Lake : 1.833E+011  hours   (7.64E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       1.57e-006       8.27         1000       
   Water     32.5            208          1000       
   Soil      67.4            416          1000       
   Sediment  0.0589          1.87e+003    0          
     Persistence Time: 395 hr

    Click to predict properties on the Chemicalize site


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