ChemSpider 2D Image | Methylglyoxal | C3H4O2

Methylglyoxal

  • Molecular FormulaC3H4O2
  • Average mass72.063 Da
  • Monoisotopic mass72.021126 Da
  • ChemSpider ID857

More details:



Featured data source



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

2-keto Propionaldehyde
2-oxo-propanal
2-Oxopropanal [ACD/IUPAC Name]
2-Oxopropanal [German] [ACD/IUPAC Name]
2-Oxopropanal [French] [ACD/IUPAC Name]
2-oxo-Propionaldehyde
78-98-8 [RN]
acetylformaldehyde
Ketopropionaldehyde
methyl-glyoxal
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

67028_FLUKA [DBID]
AIDS132495 [DBID]
AIDS-132495 [DBID]
BRN 0906750 [DBID]
C00546 [DBID]
CCRIS 1741 [DBID]
CHEBI:17158 [DBID]
FEMA No. 2969 [DBID]
LS-139762 [DBID]
M0252_SIGMA [DBID]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 72.0±0.0 °C at 760 mmHg
Vapour Pressure: 120.9±0.1 mmHg at 25°C
Enthalpy of Vaporization: 31.3±3.0 kJ/mol
Flash Point: 2.5±4.4 °C
Index of Refraction: 1.364
Molar Refractivity: 16.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -0.80
ACD/LogD (pH 5.5): -0.58
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 11.52
ACD/LogD (pH 7.4): -0.58
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 11.52
Polar Surface Area: 34 Å2
Polarizability: 6.4±0.5 10-24cm3
Surface Tension: 27.1±3.0 dyne/cm
Molar Volume: 72.5±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) =  -1.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  107.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -54.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  121  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  < 25 deg C
    BP  (exp database):  72 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1e+006
       log Kow used: -1.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.70E-007  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 2.70E-07  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.147E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.50  (KowWin est)
  Log Kaw used:  -4.957  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  3.457
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9979
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0622  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9404  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9096
   Biowin6 (MITI Non-Linear Model):   0.9611
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8791
 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):  1.57E+004 Pa (118 mm Hg)
  Log Koa (Koawin est  ): 3.457
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.91E-010 
       Octanol/air (Koa) model:  7.03E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.89E-009 
       Mackay model           :  1.53E-008 
       Octanol/air (Koa) model:  5.62E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.7605 E-12 cm3/molecule-sec
      Half-Life =     0.838 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.059 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.11E-008 (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: -1.50 (estimated)

 Volatilization from Water:
    Henry LC:  2.7E-007 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:       1842  hours   (76.73 days)
    Half-Life from Model Lake : 2.016E+004  hours   (840.1 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.45            14.9         1000       
   Water     46              360          1000       
   Soil      52.5            720          1000       
   Sediment  0.0841          3.24e+003    0          
     Persistence Time: 375 hr




                    

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