ChemSpider 2D Image | 1-(2-Furyl)-2-butanone | C8H10O2

1-(2-Furyl)-2-butanone

  • Molecular FormulaC8H10O2
  • Average mass138.164 Da
  • Monoisotopic mass138.068085 Da
  • ChemSpider ID475285

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

1-(2-Furanyl)-2-butanone
1-(2-Furyl)-2-butanon [German] [ACD/IUPAC Name]
1-(2-Furyl)-2-butanone [ACD/IUPAC Name]
1-(2-Furyl)-2-butanone [French] [ACD/IUPAC Name]
1-(2-furyl)butan-2-one
1-(furan-2-yl)butan-2-one
1-Furan-2-yl-butan-2-one
2-Butanone, 1-(2-furanyl)- [ACD/Index Name]
2-Butanone, 1-(2-furyl)-
4208-63-3 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00507885 [DBID]
  • Gas Chromatography
    • Retention Index (Kovats):

      1077 (estimated with error: 89) NIST Spectra mainlib_193710, replib_46556
    • Retention Index (Normal Alkane):

      1575 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 44 0C ^ 3 0C/min -> 170 0C ^ 8 0C/min -> 250 0C; CAS no: 4208633; Active phase: DB-Wax; Carrier gas: Hydrogen; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Gonzalez-Rios, O.; Suarez-Quiroz, M.L.; Boulanger, R.; Barel, M.; Guyot, B.; Guiraud, J.-P.; Schorr-Galindo, S., Impact of "ecological" post-harvest processing of coffee aroma: II Roasted coffee., J. Food Composition & Analysis, 20, 2007, 297-307.) NIST Spectra nist ri
    • Retention Index (Linear):

      1584 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.3 mm; Column type: Capillary; CAS no: 4208633; 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
      1585 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.3 mm; Column type: Capillary; CAS no: 4208633; 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
      1591 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.3 mm; Column type: Capillary; CAS no: 4208633; 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, version: 14.00

Density: 1.0±0.1 g/cm3
Boiling Point: 187.9±15.0 °C at 760 mmHg
Vapour Pressure: 0.6±0.4 mmHg at 25°C
Enthalpy of Vaporization: 42.4±3.0 kJ/mol
Flash Point: 75.1±13.1 °C
Index of Refraction: 1.465
Molar Refractivity: 37.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.13
ACD/LogD (pH 5.5): 1.45
ACD/BCF (pH 5.5): 7.49
ACD/KOC (pH 5.5): 147.04
ACD/LogD (pH 7.4): 1.45
ACD/BCF (pH 7.4): 7.49
ACD/KOC (pH 7.4): 147.04
Polar Surface Area: 30 Å2
Polarizability: 14.8±0.5 10-24cm3
Surface Tension: 32.4±3.0 dyne/cm
Molar Volume: 135.2±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) =  1.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  195.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  6.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.459  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  6189
       log Kow used: 1.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7416.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.30E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.348E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.33  (KowWin est)
  Log Kaw used:  -3.664  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.994
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7433
   Biowin2 (Non-Linear Model)     :   0.7633
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7965  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5576  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4376
   Biowin6 (MITI Non-Linear Model):   0.5138
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0175
 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):  55.9 Pa (0.419 mm Hg)
  Log Koa (Koawin est  ): 4.994
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.37E-008 
       Octanol/air (Koa) model:  2.42E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.94E-006 
       Mackay model           :  4.3E-006 
       Octanol/air (Koa) model:  1.94E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 102.5678 E-12 cm3/molecule-sec
      Half-Life =     0.104 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.251 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 3.12E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  87.44
      Log Koc:  1.942 

 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 = 0.327 (BCF = 2.123)
       log Kow used: 1.33 (estimated)

 Volatilization from Water:
    Henry LC:  5.3E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      131.1  hours   (5.46 days)
    Half-Life from Model Lake :       1528  hours   (63.68 days)

 Removal In Wastewater Treatment:
    Total removal:               2.23  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  percent
    Total to Air:                0.30  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.359           2.5          1000       
   Water     40.9            360          1000       
   Soil      58.6            720          1000       
   Sediment  0.0901          3.24e+003    0          
     Persistence Time: 358 hr




                    

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