Glycolaldehyde C2H4O2 structure

C2H4O2 structure
Molecular Formula C2H4O2
Average mass 60.052 Da
Density 1.1±0.1 g/cm3
Boiling Point 131.3±23.0 °C at 760 mmHg
Flash Point 42.0±15.2 °C
Molar Refractivity 13.0±0.3 cm3
Polarizability 5.2±0.5 10-24cm3
Surface Tension 35.2±3.0 dyne/cm
Molar Volume 56.4±3.0 cm3
  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      651 (estimated with error: 89) NIST Spectra mainlib_161
    • Retention Index (Normal Alkane):

      556.6 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 40 C; End T: 240 C; CAS no: 141468; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Moldoveanu, S.C., Pyrolysis GC/MS, present and future (recent past and present needs), J. Microcolumn Sep., 13(3), 2001, 102-125.) NIST Spectra nist ri
      1319.3 (Program type: Complex; Column… (show more) class: Standard polar; Column diameter: 0.18 mm; Column length: 20 m; Column type: Capillary; Description: 50C(1.2min) =>16C/min =>150C => 66C/min => 240C (2.5min); CAS no: 141468; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.18 um; Data type: Normal alkane RI; Authors: LECO Corporation, Qualitative comparison of whisky samples using fast GC/TOFMS, 2003.) NIST Spectra nist ri
      1292.5 (Program type: Complex; Column… (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 30C(5min) =>1C/min =>200C=>20C/min =>210C; CAS no: 141468; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Garcia, D.D.L.C.; Reichenbacher, M.; Danzer, K.; Hurlbeck, C.; Bartzsch, C.; Feller, K.-H., Investigations on wine bouquet components by solid-phase microextraction-capillary gas chromatography (SPME-CGC) using different fibers, J. Hi. Res. Chromatogr., 20, 1997, 665-668.) NIST Spectra nist ri

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

Density: 1.1±0.1 g/cm3
Boiling Point: 131.3±23.0 °C at 760 mmHg
Vapour Pressure: 4.1±0.5 mmHg at 25°C
Enthalpy of Vaporization: 43.0±6.0 kJ/mol
Flash Point: 42.0±15.2 °C
Index of Refraction: 1.379
Molar Refractivity: 13.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -0.95
ACD/LogD (pH 5.5): -0.45
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 13.53
ACD/LogD (pH 7.4): -0.45
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 13.53
Polar Surface Area: 37 Å2
Polarizability: 5.2±0.5 10-24cm3
Surface Tension: 35.2±3.0 dyne/cm
Molar Volume: 56.4±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) = -1.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 126.35 (Adapted Stein & Brown method)
 Melting Pt (deg C): -48.96 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.909 (Modified Grain method)
 MP (exp database): 97 deg C
 Subcooled liquid VP: 4.54 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): 1e+006
 log Kow used: -1.63 (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 : 1.06E-005 atm-m3/mole
 Group Method: 1.28E-008 atm-m3/mole
 Exper Database: 2.42E-08 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 7.182E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: -1.63 (KowWin est)
 Log Kaw used: -6.005 (exp database)
 Log Koa (KOAWIN v1.10 estimate): 4.375
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 1.1623
 Biowin2 (Non-Linear Model) : 1.0000
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.2488 (weeks )
 Biowin4 (Primary Survey Model) : 4.0872 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 1.1554
 Biowin6 (MITI Non-Linear Model): 0.9931
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 1.1174
 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): 605 Pa (4.54 mm Hg)
 Log Koa (Koawin est ): 4.375
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 4.96E-009 
 Octanol/air (Koa) model: 5.82E-009 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.79E-007 
 Mackay model : 3.96E-007 
 Octanol/air (Koa) model: 4.66E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 23.3517 E-12 cm3/molecule-sec
 Half-Life = 0.458 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 5.496 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 2.88E-007 (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: -1.63 (estimated)

 Volatilization from Water:
 Henry LC: 2.42E-008 atm-m3/mole (Henry experimental database)
 Half-Life from Model River: 1.875E+004 hours (781.2 days)
 Half-Life from Model Lake : 2.046E+005 hours (8525 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 0.478 25.9 1000 
 Water 40.5 360 1000 
 Soil 59 720 1000 
 Sediment 0.074 3.24e+003 0 
 Persistence Time: 519 hr




 

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