ChemSpider 2D Image | MFCD00082962 | C9H12O3

MFCD00082962

  • Molecular FormulaC9H12O3
  • Average mass168.190 Da
  • Monoisotopic mass168.078644 Da
  • ChemSpider ID55114

More details:






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

210-779-0 [EINECS]
2-Furfuryl butyrate
2-Furylmethyl butanoate
2-Furylmethyl butyrate [ACD/IUPAC Name]
2-Furylmethylbutyrat [German] [ACD/IUPAC Name]
623-21-2 [RN]
Butanoic acid, 2-furanylmethyl ester [ACD/Index Name]
Butyrate de 2-furylméthyle [French] [ACD/IUPAC Name]
Butyric acid, furfuryl ester
Furan-2-ylmethyl butanoate
More...

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

AI3-23592 [DBID]
NSC35555 [DBID]
W501700_ALDRICH [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      1207 (estimated with error: 89) NIST Spectra mainlib_250080, replib_285264, replib_6490
    • Retention Index (Normal Alkane):

      1148 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 623212; Active phase: SE-30; Data type: Normal alkane RI; Authors: Vinogradov, B.A., Production, composition, properties and application of essential oils, 2004.) NIST Spectra nist ri
      1171 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 250 C; End time: 15 min; Start time: 2 min; CAS no: 623212; Active phase: DB-5; Carrier gas: He; Phase thickness: 1 um; Data type: Normal alkane RI; Authors: Fan, W.; Qian, M.C., Characterization of Aroma Compounds of Chinese "Wuliangye" and "Jiannanchun" Liquors by Aroma Extract Dilution Analysis, J. Agric. Food Chem., 54, 2006, 2695-2704.) NIST Spectra nist ri
      1649 (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: 40 C; End T: 230 C; End time: 15 min; Start time: 2 min; CAS no: 623212; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Fan, W.; Qian, M.C., Characterization of Aroma Compounds of Chinese "Wuliangye" and "Jiannanchun" Liquors by Aroma Extract Dilution Analysis, J. Agric. Food Chem., 54, 2006, 2695-2704.) NIST Spectra nist ri
      1655 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 623212; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Vinogradov, B.A., Production, composition, properties and application of essential oils, 2004.) NIST Spectra nist ri
      1665 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 50C(4min) => 10C/min =>230C(10min) =>10C/min=>250C; CAS no: 623212; Active phase: HP-Innowax; Carrier gas: He; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Piasenzotto, L.; Gracco, L.; Conte, L., Solid phase microextraction (SPME) applied to honey quality control, J. Sci. Food Agric., 83, 2003, 1037-1044.) NIST Spectra nist ri
      1644.7 (Program type: Ramp; Column cl... (show more) ass: Standard 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: 623212; Active phase: Carbowax 20M; 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

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

Density: 1.1±0.1 g/cm3
Boiling Point: 210.2±15.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 44.7±3.0 kJ/mol
Flash Point: 90.6±0.0 °C
Index of Refraction: 1.466
Molar Refractivity: 43.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.15
ACD/LogD (pH 5.5): 2.17
ACD/BCF (pH 5.5): 26.30
ACD/KOC (pH 5.5): 361.39
ACD/LogD (pH 7.4): 2.17
ACD/BCF (pH 7.4): 26.30
ACD/KOC (pH 7.4): 361.39
Polar Surface Area: 39 Å2
Polarizability: 17.4±0.5 10-24cm3
Surface Tension: 34.1±3.0 dyne/cm
Molar Volume: 158.0±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) =  2.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  220.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  15.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.192  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  212.5 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  524.5
       log Kow used: 2.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  866.31 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.49E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.101E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.43  (KowWin est)
  Log Kaw used:  -2.992  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.422
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8417
   Biowin2 (Non-Linear Model)     :   0.9910
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9677  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8340  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6237
   Biowin6 (MITI Non-Linear Model):   0.7739
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6867
 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):  23.7 Pa (0.178 mm Hg)
  Log Koa (Koawin est  ): 5.422
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.26E-007 
       Octanol/air (Koa) model:  6.49E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.57E-006 
       Mackay model           :  1.01E-005 
       Octanol/air (Koa) model:  5.19E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 103.8030 E-12 cm3/molecule-sec
      Half-Life =     0.103 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.236 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 7.34E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  258.4
      Log Koc:  2.412 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.184E+000  L/mol-sec
  Kb Half-Life at pH 8:       6.775  days   
  Kb Half-Life at pH 7:      67.746  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.173 (BCF = 14.9)
       log Kow used: 2.43 (estimated)

 Volatilization from Water:
    Henry LC:  2.49E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      31.82  hours   (1.326 days)
    Half-Life from Model Lake :      455.8  hours   (18.99 days)

 Removal In Wastewater Treatment:
    Total removal:               4.22  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.78  percent
    Total to Air:                1.34  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.307           2.47         1000       
   Water     27.2            360          1000       
   Soil      72.4            720          1000       
   Sediment  0.169           3.24e+003    0          
     Persistence Time: 419 hr




                    

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