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

1-(2-Furyl)-1-butanone

  • Molecular FormulaC8H10O2
  • Average mass138.164 Da
  • Monoisotopic mass138.068085 Da
  • ChemSpider ID198960

More details:






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

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

6S59MOW77W [DBID]
NSC21612 [DBID]
UNII:6S59MOW77W [DBID]
UNII-6S59MOW77W [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Colourless liquid; Balsamic aroma Food and Agriculture Organization of the United Nations 2-Butyrylfuran
    • Safety:

      26-37 Alfa Aesar H26287
      36/37/38 Alfa Aesar H26287
      H315-H319-H335 Alfa Aesar H26287
      IRRITANT Alfa Aesar H26287
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar H26287
      Warning Alfa Aesar H26287
      WARNING: Irritates lungs, eyes, skin Alfa Aesar H26287
  • Gas Chromatography
    • Retention Index (Kovats):

      1077 (estimated with error: 89) NIST Spectra mainlib_249560, replib_122140, replib_285022
    • Retention Index (Normal Alkane):

      1078 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 4208575; 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
      1644 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 4208575; 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
    • Retention Index (Linear):

      1640 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.3 mm; Column type: Capillary; CAS no: 4208575; 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
      1641 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.3 mm; Column type: Capillary; CAS no: 4208575; 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
      1642 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.3 mm; Column type: Capillary; CAS no: 4208575; 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: 1.0±0.1 g/cm3
Boiling Point: 205.6±13.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 44.2±3.0 kJ/mol
Flash Point: 87.7±6.4 °C
Index of Refraction: 1.466
Molar Refractivity: 37.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.58
ACD/LogD (pH 5.5): 1.62
ACD/BCF (pH 5.5): 9.98
ACD/KOC (pH 5.5): 180.68
ACD/LogD (pH 7.4): 1.62
ACD/BCF (pH 7.4): 9.98
ACD/KOC (pH 7.4): 180.68
Polar Surface Area: 30 Å2
Polarizability: 15.0±0.5 10-24cm3
Surface Tension: 32.3±3.0 dyne/cm
Molar Volume: 136.8±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) =  1.78

 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):  2584
       log Kow used: 1.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6515 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.73E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.229E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.78  (KowWin est)
  Log Kaw used:  -3.150  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.930
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6886
   Biowin2 (Non-Linear Model)     :   0.6442
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8714  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6262  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5427
   Biowin6 (MITI Non-Linear Model):   0.6478
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1303
 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):  55.9 Pa (0.419 mm Hg)
  Log Koa (Koawin est  ): 4.930
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.37E-008 
       Octanol/air (Koa) model:  2.09E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.94E-006 
       Mackay model           :  4.3E-006 
       Octanol/air (Koa) model:  1.67E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  41.5909 E-12 cm3/molecule-sec
      Half-Life =     0.257 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.086 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    :  89.26
      Log Koc:  1.951 

 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 = -0.171 (BCF = 0.6744)
       log Kow used: 1.78 (estimated)

 Volatilization from Water:
    Henry LC:  1.73E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      40.98  hours   (1.708 days)
    Half-Life from Model Lake :      545.6  hours   (22.73 days)

 Removal In Wastewater Treatment:
    Total removal:               3.02  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.98  percent
    Total to Air:                0.95  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.838           6.17         1000       
   Water     34.6            360          1000       
   Soil      64.4            720          1000       
   Sediment  0.0992          3.24e+003    0          
     Persistence Time: 376 hr




                    

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