ChemSpider 2D Image | 2,2-Methylenebisfuran | C9H8O2

2,2-Methylenebisfuran

  • Molecular FormulaC9H8O2
  • Average mass148.159 Da
  • Monoisotopic mass148.052429 Da
  • ChemSpider ID64133

More details:

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

1197-40-6 [RN]
123741 [Beilstein]
2-(2-Furfuryl)furan
2,2'-Methanediyldifuran
2,2'-Methylendifuran [German] [ACD/IUPAC Name]
2,2'-Methylenebisfuran
2,2-Methylenebisfuran
2,2'-Methylenedifuran [ACD/IUPAC Name]
2,2'-Méthylènedifurane [French] [ACD/IUPAC Name]
2-[(furan-2-yl)methyl]furan
More...

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

C79T9U9658 [DBID]
UNII:C79T9U9658 [DBID]
UNII-C79T9U9658 [DBID]
  • Experimental Physico-chemical Properties
  • Gas Chromatography

    • Retention Index (Kovats):

      1164 (estimated with error: 68) NIST Spectra mainlib_33097, replib_57706, replib_4495
      1061 (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: 2 K/min; Start T: 30 C; End T: 220 C; Start time: 4 min; CAS no: 1197406; Active phase: DB-1; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Takeoka, G.; Perrino, C., Jr.; Buttery, R., Volatile constituents of used frying oils, J. Agric. Food Chem., 44, 1996, 654-660.) NIST Spectra nist ri
      1063 (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: 2 K/min; Start T: 30 C; End T: 220 C; Start time: 4 min; CAS no: 1197406; Active phase: DB-1; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Takeoka, G.; Perrino, C., Jr.; Buttery, R., Volatile constituents of used frying oils, J. Agric. Food Chem., 44, 1996, 654-660.) NIST Spectra nist ri
      1615 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 40 C; End T: 190 C; Start time: 6 min; CAS no: 1197406; Active phase: DB-Wax; Carrier gas: He; Data type: Kovats RI; Authors: Shimoda, M.; Shibamoto, T., Isolation and identification of headspace volatiles from brewed coffee with an on-column GC/MS method, J. Agric. Food Chem., 38(3), 1990, 802-804.) NIST Spectra nist ri

    • Retention Index (Normal Alkane):

      1062.4 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.03 in; Column length: 1000 ft; Column type: Capillary; Heat rate: 4 K/min; Start T: 80 C; End T: 225 C; Start time: 5 min; CAS no: 1197406; Active phase: SF-96; Data type: Normal alkane RI; Authors: Mussinan, C.J.; Walradt, J.P., Volatile constituents of pressure cooked pork liver, J. Agric. Food Chem., 22(5), 1974, 827-831.) NIST Spectra nist ri
      1090 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.18 mm; Column length: 10 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 40 C; End T: 295 C; Start time: 1.5 min; CAS no: 1197406; Active phase: SLB-5MS; Carrier gas: Helium; Phase thickness: 0.18 um; Data type: Normal alkane RI; Authors: Risticevic, S.; Carasek, E.; Pawliszyn, J., Headspace solid-phase microextraction-gas chromatographic-time-of-flight mass spectrometric methodology for geographical origin verification of coffee, Anal. Chim. Acta, 617, 2008, 72-84.) NIST Spectra nist ri
      1637 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 35 C; End T: 320 C; End time: 45 min; Start time: 5 min; CAS no: 1197406; Active phase: FFAP; Carrier gas: N2; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Nebesny, E.; Budryn, G.; Kula, J.; Majda, T., The effect of roasting method on headspace composition of robusta coffee bean aroma, Eur. Food Res. Technol., 225, 2007, 9-19.) NIST Spectra nist ri
      1636 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 40 C; End T: 190 C; Start time: 6 min; CAS no: 1197406; Active phase: HP-Wax; Carrier gas: He; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Maeztu, L.; Sanz, C.; Andueza, S.; de Pena, M.P.; Bello, J.; Cid, C., Characterization of espresso coffee aroma by static headspace GC-MS and sensory flavor profile, J. Agric. Food Chem., 49, 2001, 5437-5444., Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 40 C; End T: 190 C; Start time: 6 min; CAS no: 1197406; Active phase: HP-Wax; Carrier gas: He; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Sanz, C.; Ansorena, D.; Bello, J.; Cid, C., Optimizing headspace temperature and time sampling for identification of volatile compounds in ground roasted Arabica coffee, J. Agric. Food Chem., 49, 2001, 1364-1369., Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 40 C; End T: 190 C; Start time: 6 min; CAS no: 1197406; Active phase: HP-Wax; Carrier gas: He; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Sanz, C.; Maeztu, L.; Zapelena, M.J.; Bello, J.; Cid, C., Profiles of volatile compounds and sensory analysis of three blends of coffee: influence of different proportions of Arabica and Robusta and influence of roasting coffee with sugar, J. Sci. Food Agric., 82, 2002, 840-847.) NIST Spectra nist ri

    • Retention Index (Linear):

      1086 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Description: 0C =>60C/min => 60C (5min) => 4C/min => 250C; CAS no: 1197406; Active phase: DB-5; Carrier gas: He; Data type: Linear RI; Authors: Mottram, D.S.; Whitfield, F.B., Volatile compounds from the reaction of cysteine, ribose, and phospholipid in low-moisture systems, J. Agric. Food Chem., 43, 1995, 984-988.) NIST Spectra nist ri
      1628 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 35C(8min) =>4C/min =>60C =>6C/min =>160C=>20C/min =>200C(1min); CAS no: 1197406; Active phase: Supelcowax-10; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Bianchi, F.; Careri, M.; Mangia, A.; Musci, M., Retention indices in the analysis of food aroma volatile compounds in temperature-programmed gas chromatography: Database creation and evaluation of precision and robustness, J. Sep. Sci., 39, 2007, 563-572.) NIST Spectra nist ri
      1615 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 40 C; End T: 240 C; End time: 10 min; CAS no: 1197406; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.5 um; Data type: Linear RI; Authors: Lopez-Galilea I.; Fournier N.; Cid C.; Guichard E., Changes in headspace volatile concentrations of coffee brews caused by the roasting process and the brewing procedure, J. Agric. Food Chem., 54, 2006, 8560-8566.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 195.2±20.0 °C at 760 mmHg
Vapour Pressure: 0.6±0.4 mmHg at 25°C
Enthalpy of Vaporization: 41.4±3.0 kJ/mol
Flash Point: 69.1±8.6 °C
Index of Refraction: 1.509
Molar Refractivity: 40.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.53
ACD/LogD (pH 5.5): 2.59
ACD/BCF (pH 5.5): 54.95
ACD/KOC (pH 5.5): 612.47
ACD/LogD (pH 7.4): 2.59
ACD/BCF (pH 7.4): 54.95
ACD/KOC (pH 7.4): 612.47
Polar Surface Area: 26 Å2
Polarizability: 15.9±0.5 10-24cm3
Surface Tension: 34.7±3.0 dyne/cm
Molar Volume: 134.4±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) =  2.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  206.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  18.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.263  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  94 @ 22 mm Hg deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  217.2
       log Kow used: 2.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  332.19 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.78E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.361E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.99  (KowWin est)
  Log Kaw used:  -1.709  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.699
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7317
   Biowin2 (Non-Linear Model)     :   0.8149
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7969  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5654  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2650
   Biowin6 (MITI Non-Linear Model):   0.2395
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1417
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  32.1 Pa (0.241 mm Hg)
  Log Koa (Koawin est  ): 4.699
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.34E-008 
       Octanol/air (Koa) model:  1.23E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.37E-006 
       Mackay model           :  7.47E-006 
       Octanol/air (Koa) model:  9.82E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.9340 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.639 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 5.42E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3320
      Log Koc:  3.521 

 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 = 1.600 (BCF = 39.85)
       log Kow used: 2.99 (estimated)

 Volatilization from Water:
    Henry LC:  0.000478 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.733  hours
    Half-Life from Model Lake :      131.9  hours   (5.495 days)

 Removal In Wastewater Treatment:
    Total removal:              21.82  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.95  percent
    Total to Air:               16.77  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.26            1.28         1000       
   Water     20.8            360          1000       
   Soil      78.6            720          1000       
   Sediment  0.342           3.24e+003    0          
     Persistence Time: 357 hr

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