ChemSpider 2D Image | Phenylglyoxal | C8H6O2


  • Molecular FormulaC8H6O2
  • Average mass134.132 Da
  • Monoisotopic mass134.036774 Da
  • ChemSpider ID13470

More details:

Featured data source

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

1074-12-0 [RN]
Benzeneacetaldehyde, α-oxo-
Benzeneacetaldehyde, α-oxo- [ACD/Index Name]
glyoxal, phenyl-
Oxo(phenyl)acetaldehyd [German] [ACD/IUPAC Name]
Oxo(phenyl)acetaldehyde [ACD/IUPAC Name]

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

AI3-22132 [DBID]
AIDS132769 [DBID]
AIDS-132769 [DBID]
AIDS189611 [DBID]
AIDS-189611 [DBID]
AIDS189623 [DBID]
AIDS-189623 [DBID]
BRN 1854721 [DBID]
NCGC00091619-01 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 199.8±13.0 °C at 760 mmHg
Vapour Pressure: 0.3±0.4 mmHg at 25°C
Enthalpy of Vaporization: 43.6±3.0 kJ/mol
Flash Point: 69.8±5.5 °C
Index of Refraction: 1.529
Molar Refractivity: 36.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.95
ACD/LogD (pH 5.5): 1.12
ACD/BCF (pH 5.5): 4.19
ACD/KOC (pH 5.5): 97.01
ACD/LogD (pH 7.4): 1.12
ACD/BCF (pH 7.4): 4.19
ACD/KOC (pH 7.4): 97.01
Polar Surface Area: 34 Å2
Polarizability: 14.5±0.5 10-24cm3
Surface Tension: 42.1±3.0 dyne/cm
Molar Volume: 118.3±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) =  0.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  238.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  25.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0474  (Modified Grain method)
    Subcooled liquid VP: 0.0478 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):  1.365e+004
       log Kow used: 0.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  21927 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.35E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.129E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.95  (KowWin est)
  Log Kaw used:  -5.660  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.610
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0964
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9471  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8557  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7656
   Biowin6 (MITI Non-Linear Model):   0.8805
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6997
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  6.37 Pa (0.0478 mm Hg)
  Log Koa (Koawin est  ): 6.610
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.71E-007 
       Octanol/air (Koa) model:  1E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.7E-005 
       Mackay model           :  3.77E-005 
       Octanol/air (Koa) model:  8E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.4360 E-12 cm3/molecule-sec
      Half-Life =     0.741 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.891 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.73E-005 (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: 0.95 (estimated)

 Volatilization from Water:
    Henry LC:  5.35E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.268E+004  hours   (528.2 days)
    Half-Life from Model Lake : 1.384E+005  hours   (5766 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       0.754           17.8         1000       
   Water     38.4            360          1000       
   Soil      60.8            720          1000       
   Sediment  0.0761          3.24e+003    0          
     Persistence Time: 481 hr


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