ChemSpider 2D Image | AB2940000 | C3H6O2

AB2940000

  • Molecular FormulaC3H6O2
  • Average mass74.078 Da
  • Monoisotopic mass74.036781 Da
  • ChemSpider ID82676

More details:






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

2-Methoxyacetaldehyde
10312-83-1 [RN]
233-693-5 [EINECS]
AB2940000
Acetaldehyde, 2-methoxy- [ACD/Index Name]
Acetaldehyde, methoxy-
Methoxyacetaldehyd [German] [ACD/IUPAC Name]
Methoxyacetaldehyde [ACD/IUPAC Name]
Méthoxyacétaldéhyde [French] [ACD/IUPAC Name]
MFCD00059176 [MDL number]
More...

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

5G4O7K64WA [DBID]
BRN 1738030 [DBID]
CCRIS 6517 [DBID]
UNII:5G4O7K64WA [DBID]
UNII-5G4O7K64WA [DBID]
  • Gas Chromatography
    • Retention Index (Kovats):

      584 (estimated with error: 89) NIST Spectra mainlib_63700
    • Retention Index (Normal Alkane):

      557 (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: 10312831; 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

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

Density: 0.9±0.1 g/cm3
Boiling Point: 41.5±13.0 °C at 760 mmHg
Vapour Pressure: 406.3±0.1 mmHg at 25°C
Enthalpy of Vaporization: 28.6±3.0 kJ/mol
Flash Point: -38.9±13.4 °C
Index of Refraction: 1.356
Molar Refractivity: 17.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -0.64
ACD/LogD (pH 5.5): 0.05
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 25.44
ACD/LogD (pH 7.4): 0.05
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 25.44
Polar Surface Area: 26 Å2
Polarizability: 7.1±0.5 10-24cm3
Surface Tension: 23.5±3.0 dyne/cm
Molar Volume: 81.7±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) =  -0.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  85.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -74.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  68.5  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  8.352e+005
       log Kow used: -0.93 (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 :   5.62E-006  atm-m3/mole
   Group Method:   1.77E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.994E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.93  (KowWin est)
  Log Kaw used:  -3.639  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.709
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6495
   Biowin2 (Non-Linear Model)     :   0.9967
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0491  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9278  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9544
   Biowin6 (MITI Non-Linear Model):   0.9699
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6478
 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):  8.8E+003 Pa (66 mm Hg)
  Log Koa (Koawin est  ): 2.709
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.41E-010 
       Octanol/air (Koa) model:  1.26E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.23E-008 
       Mackay model           :  2.73E-008 
       Octanol/air (Koa) model:  1E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  64.1757 E-12 cm3/molecule-sec
      Half-Life =     0.167 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.000 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.98E-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: -0.93 (estimated)

 Volatilization from Water:
    Henry LC:  5.62E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      90.54  hours   (3.773 days)
    Half-Life from Model Lake :       1060  hours   (44.16 days)

 Removal In Wastewater Treatment:
    Total removal:               2.16  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  percent
    Total to Air:                0.32  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.638           4            1000       
   Water     48.6            360          1000       
   Soil      50.6            720          1000       
   Sediment  0.089           3.24e+003    0          
     Persistence Time: 325 hr




                    

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