ChemSpider 2D Image | 5-Ethyl-2-furaldehyde | C7H8O2

5-Ethyl-2-furaldehyde

  • Molecular FormulaC7H8O2
  • Average mass124.137 Da
  • Monoisotopic mass124.052429 Da
  • ChemSpider ID81236

More details:






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

2-Furancarboxaldehyde, 5-ethyl- [ACD/Index Name]
5-Ethyl-2-furaldehyd [German] [ACD/IUPAC Name]
5-Ethyl-2-furaldehyde [ACD/IUPAC Name]
5-Éthyl-2-furaldéhyde [French] [ACD/IUPAC Name]
[23074-10-4]
23074-10-4 [RN]
245-411-8 [EINECS]
2-Furancarboxaldehyde,5-ethyl-
5-Ethyl-2-furaldehyde98%
5-Ethyl-2-furancarboxaldehyde
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

186996_ALDRICH [DBID]
BAS 12719705 [DBID]
MFCD00030605 [DBID]
ZINC02243037 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar L06659
      IRRITANT Matrix Scientific 019590
  • Gas Chromatography
    • Retention Index (Kovats):

      1020 (estimated with error: 89) NIST Spectra mainlib_136077, replib_118050
    • Retention Index (Normal Alkane):

      1032 (Program type: Ramp; Column cl... (show more) ass: 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: 280 C; CAS no: 23074104; Active phase: DB-1; Carrier gas: He; Phase thickness: 1.0 um; Data type: Normal alkane RI; Authors: Tai, C.-Y.; Ho, C.-T., Influence of glutathione oxidation and pH on thermal formation of Maillard-type volatile compounds, J. Agric. Food Chem., 46(6), 1998, 2260-2265.) NIST Spectra nist ri
      1026.3 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 50 C; End T: 275 C; Start time: 2 min; CAS no: 23074104; Active phase: DB-1; Carrier gas: He; Data type: Normal alkane RI; Authors: Ralph, J.; Hatfield, R.D., Pyrolisys-GC-MS Characterization of Forage Materials, J. Agric. Food Chem., 39, 1991, 1426-1437.) NIST Spectra nist ri
    • Retention Index (Linear):

      1641 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Description: 45C(5min) =>10C/min =>80C =>2C/min =>240C; CAS no: 23074104; Active phase: CP-Wax 52CB; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Romeo, V.; Ziino, M.; Giuffrrida, D.; Condurso, C.; Verzera, A., Flavour profile of capers (Capparis spinosa L.) from the Eolian Archipelago by HS-SPME/GC?MS, Food Chem., 101, 2007, 1272-1278.) NIST Spectra nist ri
      1645 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 35 C; End T: 195 C; End time: 90 min; Start time: 5 min; CAS no: 23074104; Active phase: Supelcowax-10; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Chung, H.Y.; Yung, I.K.S.; Kim, J.-S., Comparison of volatile components in dried scallops (Chlamys farreri and Patinopecten yessoensis) prepared by boiling and steaming methods, J. Agric. Food Chem., 49, 2001, 192-202., Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 35 C; End T: 195 C; End time: 90 min; Start time: 5 min; CAS no: 23074104; Active phase: Supelcowax-10; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Chung, H.-Y.; Yung, I.K.S.; Ma, W.C.J.; Kim, J.-S., Analysis of volatile components in frozen and dried scallops (Patinopecten yessoensis) by gas chromatography/mass spectrometry, Food Res. Int., 35, 2002, 43-53.) 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: 195.5±0.0 °C at 760 mmHg
Vapour Pressure: 0.4±0.3 mmHg at 25°C
Enthalpy of Vaporization: 43.2±3.0 kJ/mol
Flash Point: 65.6±0.0 °C
Index of Refraction: 1.509
Molar Refractivity: 34.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.72
ACD/LogD (pH 5.5): 1.34
ACD/BCF (pH 5.5): 6.14
ACD/KOC (pH 5.5): 127.56
ACD/LogD (pH 7.4): 1.34
ACD/BCF (pH 7.4): 6.14
ACD/KOC (pH 7.4): 127.56
Polar Surface Area: 30 Å2
Polarizability: 13.8±0.5 10-24cm3
Surface Tension: 34.5±3.0 dyne/cm
Molar Volume: 116.7±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) =  1.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  186.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  0.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.698  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2447
       log Kow used: 1.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5678.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.96E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.659E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.87  (KowWin est)
  Log Kaw used:  -3.096  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.966
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0277
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8723  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7967  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7154
   Biowin6 (MITI Non-Linear Model):   0.8606
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5664
 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):  84.7 Pa (0.635 mm Hg)
  Log Koa (Koawin est  ): 4.966
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.54E-008 
       Octanol/air (Koa) model:  2.27E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.28E-006 
       Mackay model           :  2.83E-006 
       Octanol/air (Koa) model:  1.82E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  51.1195 E-12 cm3/molecule-sec
      Half-Life =     0.209 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.511 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 2.06E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  55.43
      Log Koc:  1.744 

 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 = 0.740 (BCF = 5.5)
       log Kow used: 1.87 (estimated)

 Volatilization from Water:
    Henry LC:  1.96E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      34.42  hours   (1.434 days)
    Half-Life from Model Lake :      468.9  hours   (19.54 days)

 Removal In Wastewater Treatment:
    Total removal:               3.20  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.03  percent
    Total to Air:                1.07  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.686           5.02         1000       
   Water     33.4            360          1000       
   Soil      65.8            720          1000       
   Sediment  0.103           3.24e+003    0          
     Persistence Time: 381 hr




                    

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