2,2′-Bifuran C8H6O2 structure

C8H6O2 structure
Molecular Formula C8H6O2
Average mass 134.132 Da
Density 1.1±0.1 g/cm3
Boiling Point 183.1±15.0 °C at 760 mmHg
Flash Point 63.8±7.2 °C
Molar Refractivity 35.4±0.3 cm3
Polarizability 14.1±0.5 10-24cm3
Surface Tension 33.1±3.0 dyne/cm
Molar Volume 120.3±3.0 cm3
  • Gas Chromatography
    • Retention Index (Kovats):

      1065 (estimated with error: 68) NIST Spectra mainlib_151347, replib_3191
    • Retention Index (Normal Alkane):

      1047 (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: 5905000; 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
    • Retention Index (Linear):

      1614 (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: 5905000; 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
      1564 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.24 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 50 C; End T: 210 C; Start time: 5 min; CAS no: 5905000; Active phase: CP-WAX 57CB; Carrier gas: He; Data type: Linear RI; Authors: Baltes, W.; Mevissen, L., Model reactions on roast aroma formation. VI. Volatile reaction products from the reaction of phenylalanine with glucose during cooking and roasting, Z. Lebensm. Unters. Forsch., 187, 1988, 209-214.) NIST Spectra nist ri
      1565 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.3 mm; Column type: Capillary; CAS no: 5905000; Active phase: Carbowax; Data type: Linear RI; Authors: Baltes w.; Bochmann G., Model reactions on roast aroma formation. II. Mass spectrometric identification of furans and furanones from the reaction of serine and threonine with sucrose under the conditions of coffee roasting, Z. Lebensm. Unters. Forsch., 184, 1987, 179-186.) NIST Spectra nist ri
      1568 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.3 mm; Column type: Capillary; CAS no: 5905000; Active phase: Carbowax; Data type: Linear RI; Authors: Baltes w.; Bochmann G., Model reactions on roast aroma formation. II. Mass spectrometric identification of furans and furanones from the reaction of serine and threonine with sucrose under the conditions of coffee roasting, Z. Lebensm. Unters. Forsch., 184, 1987, 179-186.) NIST Spectra nist ri
      1569 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.3 mm; Column type: Capillary; CAS no: 5905000; Active phase: Carbowax; Data type: Linear RI; Authors: Baltes w.; Bochmann G., Model reactions on roast aroma formation. II. Mass spectrometric identification of furans and furanones from the reaction of serine and threonine with sucrose under the conditions of coffee roasting, Z. Lebensm. Unters. Forsch., 184, 1987, 179-186.) 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: 183.1±15.0 °C at 760 mmHg
Vapour Pressure: 1.1±0.3 mmHg at 25°C
Enthalpy of Vaporization: 40.2±3.0 kJ/mol
Flash Point: 63.8±7.2 °C
Index of Refraction: 1.501
Molar Refractivity: 35.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.36
ACD/LogD (pH 5.5): 2.39
ACD/BCF (pH 5.5): 38.72
ACD/KOC (pH 5.5): 476.72
ACD/LogD (pH 7.4): 2.39
ACD/BCF (pH 7.4): 38.72
ACD/KOC (pH 7.4): 476.72
Polar Surface Area: 26 Å2
Polarizability: 14.1±0.5 10-24cm3
Surface Tension: 33.1±3.0 dyne/cm
Molar Volume: 120.3±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) = 2.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 210.50 (Adapted Stein & Brown method)
 Melting Pt (deg C): 13.75 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.213 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 653.3
 log Kow used: 2.50 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1035.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 4.12E-004 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 5.755E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.50 (KowWin est)
 Log Kaw used: -1.774 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 4.274
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6837
 Biowin2 (Non-Linear Model) : 0.7510
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.9027 (weeks )
 Biowin4 (Primary Survey Model) : 3.6542 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.3624
 Biowin6 (MITI Non-Linear Model): 0.3485
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.2635
 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): 26.1 Pa (0.196 mm Hg)
 Log Koa (Koawin est ): 4.274
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.15E-007 
 Octanol/air (Koa) model: 4.61E-009 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 4.15E-006 
 Mackay model : 9.18E-006 
 Octanol/air (Koa) model: 3.69E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 140.7165 E-12 cm3/molecule-sec
 Half-Life = 0.076 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 0.912 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Reaction With Nitrate Radicals May Be Important!
 Fraction sorbed to airborne particulates (phi): 6.67E-006 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1837
 Log Koc: 3.264 

 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 = 1.222 (BCF = 16.68)
 log Kow used: 2.50 (estimated)

 Volatilization from Water:
 Henry LC: 0.000412 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 2.828 hours
 Half-Life from Model Lake : 128 hours (5.332 days)

 Removal In Wastewater Treatment:
 Total removal: 18.18 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 2.67 percent
 Total to Air: 15.41 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.489 1.82 1000 
 Water 26.3 360 1000 
 Soil 73.1 720 1000 
 Sediment 0.183 3.24e+003 0 
 Persistence Time: 296 hr




 

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