ChemSpider 2D Image | Glyoxal | C2H2O2

Glyoxal

  • Molecular FormulaC2H2O2
  • Average mass58.036 Da
  • Monoisotopic mass58.005478 Da
  • ChemSpider ID7572

More details:



Featured data source



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

1,2-Ethanedione
107-22-2 [RN]
203-474-9 [EINECS]
Diformal
ethandial
Ethanedial [ACD/Index Name]
Ethanedione
Glyoxal [Wiki]
MFCD00006957 [MDL number]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

128465_ALDRICH [DBID]
50649_FLUKA [DBID]
AI3-24108 [DBID]
AIDS192680 [DBID]
AIDS-192680 [DBID]
BRN 1732463 [DBID]
C14448 [DBID]
CCRIS 952 [DBID]
D006037 [DBID]
HSDB 497 [DBID]
More...

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

Density: 1.0±0.1 g/cm3
Boiling Point: 50.0±9.0 °C at 760 mmHg
Vapour Pressure: 291.7±0.1 mmHg at 25°C
Enthalpy of Vaporization: 29.3±3.0 kJ/mol
Flash Point: -4.3±4.4 °C
Index of Refraction: 1.337
Molar Refractivity: 11.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -0.67
ACD/LogD (pH 5.5): -0.51
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 12.64
ACD/LogD (pH 7.4): -0.51
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 12.64
Polar Surface Area: 34 Å2
Polarizability: 4.6±0.5 10-24cm3
Surface Tension: 28.2±3.0 dyne/cm
Molar Volume: 56.2±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) =  -1.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  97.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -66.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  288  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  15 deg C
    BP  (exp database):  50.4 deg C
    VP  (exp database):  2.55E+02 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1e+006
       log Kow used: -1.66 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1e+006 mg/L (20 deg C)
        Exper. Ref:  UNION CARBIDE (1974)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L
    Wat Sol (Exper. database match) =  1000000.00
       Exper. Ref:  UNION CARBIDE (1974)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.70E-007  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 3.33E-09  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.199E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.66  (KowWin est)
  Log Kaw used:  -6.866  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  5.206
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2892
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1156  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1573  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.3623
   Biowin6 (MITI Non-Linear Model):   0.9982
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0812
 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):  3.4E+004 Pa (255 mm Hg)
  Log Koa (Koawin est  ): 5.206
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.82E-011 
       Octanol/air (Koa) model:  3.94E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.19E-009 
       Mackay model           :  7.06E-009 
       Octanol/air (Koa) model:  3.16E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  25.3170 E-12 cm3/molecule-sec
      Half-Life =     0.422 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.070 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.12E-009 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1
      Log Koc:  0.000 

 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: -1.66 (estimated)

 Volatilization from Water:
    Henry LC:  3.33E-009 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River: 1.339E+005  hours   (5581 days)
    Half-Life from Model Lake : 1.461E+006  hours   (6.089E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       0.0762          22.5         1000       
   Water     39.3            360          1000       
   Soil      60.6            720          1000       
   Sediment  0.0718          3.24e+003    0          
     Persistence Time: 567 hr




                    

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