ChemSpider 2D Image | Phenylglyoxylic acid | C8H6O3

Phenylglyoxylic acid

  • Molecular FormulaC8H6O3
  • Average mass150.131 Da
  • Monoisotopic mass150.031693 Da
  • ChemSpider ID11421

More details:






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

210-278-7 [EINECS]
2-oxo-2-phenylacetic acid
2-phenylethanoic acid
2PZL5A0W0M
4-10-00-02737 [Beilstein]
611-73-4 [RN]
Acide oxo(phényl)acétique [French] [ACD/IUPAC Name]
a-Ketophenylacetic Acid
a-Oxobenzeneacetic Acid
More...

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

173 [DBID]
78610_FLUKA [DBID]
AH-034/32845038 [DBID]
AI3-26708 [DBID]
B13055_ALDRICH [DBID]
B283 [DBID]
BRN 0606718 [DBID]
C02137 [DBID]
CHEBI:18280 [DBID]
CHEMBL950 [DBID]
More...

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

Density: 1.3±0.1 g/cm3
Boiling Point: 258.6±13.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.4±3.0 kJ/mol
Flash Point: 124.4±16.3 °C
Index of Refraction: 1.569
Molar Refractivity: 37.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.69
ACD/LogD (pH 5.5): -2.38
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.91
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 54 Å2
Polarizability: 15.0±0.5 10-24cm3
Surface Tension: 54.6±3.0 dyne/cm
Molar Volume: 115.6±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) =  1.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  297.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  80.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000929  (Modified Grain method)
    MP  (exp database):  66 deg C
    BP  (exp database):  163 @ 15 mm Hg deg C
    Subcooled liquid VP: 0.00225 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):  1.765e+004
       log Kow used: 1.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  29135 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.32E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.040E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.20  (KowWin est)
  Log Kaw used:  -7.753  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.953
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8769
   Biowin2 (Non-Linear Model)     :   0.9651
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2540  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.0216  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4877
   Biowin6 (MITI Non-Linear Model):   0.4817
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7639
 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):  0.3 Pa (0.00225 mm Hg)
  Log Koa (Koawin est  ): 8.953
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1E-005 
       Octanol/air (Koa) model:  0.00022 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000361 
       Mackay model           :  0.000799 
       Octanol/air (Koa) model:  0.0173 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.2975 E-12 cm3/molecule-sec
      Half-Life =     4.656 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    55.867 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00058 (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: 1.20 (estimated)

 Volatilization from Water:
    Henry LC:  4.32E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.661E+006  hours   (6.919E+004 days)
    Half-Life from Model Lake : 1.812E+007  hours   (7.548E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  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       0.0144          112          1000       
   Water     29.7            208          1000       
   Soil      70.2            416          1000       
   Sediment  0.0587          1.87e+003    0          
     Persistence Time: 407 hr




                    

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