Methylglyoxal C3H4O2 structure

C3H4O2 structure
Molecular Formula C3H4O2
Average mass 72.063 Da
Density 1.0±0.1 g/cm3
Boiling Point 72.0±0.0 °C at 760 mmHg
Flash Point 2.5±4.4 °C
Molar Refractivity 16.2±0.3 cm3
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 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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