ChemSpider 2D Image | Glycolaldehyde | C2H4O2

Glycolaldehyde

  • Molecular FormulaC2H4O2
  • Average mass60.052 Da
  • Monoisotopic mass60.021130 Da
  • ChemSpider ID736

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

Glycol aldehyde
141-46-8 [RN]
2-Hydroxyacetaldehyde
2-hydroxyethanal
2-OH-acetaldehyde
2-Oxoethanol
Acetaldehyde, 2-hydroxy- [ACD/Index Name]
Glycolaldehyd [German] [ACD/IUPAC Name]
Glycolaldehyde [ACD/IUPAC Name] [Wiki]
Glycolaldéhyde [French] [ACD/IUPAC Name]
More...

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

bmse000258 [DBID]
BRN 0506029 [DBID]
C00266 [DBID]
CCRIS 2613 [DBID]
CHEBI:17071 [DBID]
NSC 67935 [DBID]
NSC67935 [DBID]
  • 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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