ChemSpider 2D Image | furfurylideneacetone | C8H8O2

furfurylideneacetone

  • Molecular FormulaC8H8O2
  • Average mass136.148 Da
  • Monoisotopic mass136.052429 Da
  • ChemSpider ID643086
  • Double-bond stereo - Double-bond stereo


More details:






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

(3E)-4-(2-Furyl)-3-buten-2-on [German] [ACD/IUPAC Name]
(3E)-4-(2-Furyl)-3-buten-2-one [ACD/IUPAC Name]
(3E)-4-(2-Furyl)-3-butén-2-one [French] [ACD/IUPAC Name]
(3E)-4-(2-furyl)but-3-en-2-one
(3E)-4-(furan-2-yl)but-3-en-2-one
(3E)-4-furan-2-ylbut-3-en-2-one
3-Buten-2-one, 4-(2-furanyl)- [ACD/Index Name]
3-Buten-2-one, 4-(2-furanyl)-, (3E)- [ACD/Index Name]
3-Buten-2-one, 4-(2-furyl)-
3-Butene-2-one, 4-(2-furanyl)-
More...

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

AI3-05777 [DBID]
AIDS137797 [DBID]
AIDS-137797 [DBID]
CCRIS 6241 [DBID]
FEMA No. 2495 [DBID]
NSC 2065 [DBID]
NSC 6104 [DBID]
NSC643044 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      26-37 Alfa Aesar A19456
      36/37/38 Alfa Aesar A19456
      H315-H319-H335 Alfa Aesar A19456
      Irritant SynQuest 2H17-1-24
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar A19456
      Warning Alfa Aesar A19456
      WARNING: Irritates lungs, eyes, skin Alfa Aesar A19456
  • Gas Chromatography
    • Retention Index (Kovats):

      1085 (estimated with error: 89) NIST Spectra mainlib_234483, mainlib_341365, replib_73629, replib_159580
    • Retention Index (Linear):

      1879 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 50 C; End T: 230 C; End time: 60 min; CAS no: 623154; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Shimoda, M.; Shiratsuchi, H.; Nakada, Y.; Wu, Y.; Osajima, Y., Identification and sensory characterization of volatile flavor compounds in sesame seed oil, J. Agric. Food Chem., 44, 1996, 3909-3912.) 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: 227.2±15.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 46.4±3.0 kJ/mol
Flash Point: 96.8±13.1 °C
Index of Refraction: 1.529
Molar Refractivity: 39.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.79
ACD/LogD (pH 5.5): 1.60
ACD/BCF (pH 5.5): 9.68
ACD/KOC (pH 5.5): 176.77
ACD/LogD (pH 7.4): 1.60
ACD/BCF (pH 7.4): 9.68
ACD/KOC (pH 7.4): 176.77
Polar Surface Area: 30 Å2
Polarizability: 15.5±0.5 10-24cm3
Surface Tension: 35.3±3.0 dyne/cm
Molar Volume: 126.8±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) =  1.41
    Log Kow (Exper. database match) =  1.35
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  201.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  5.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.229  (Modified Grain method)
    MP  (exp database):  39.5 deg C
    BP  (exp database):  113 @ 10 mm Hg deg C
    Subcooled liquid VP: 0.31 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  6109
       log Kow used: 1.35 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1829.5 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.17E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.715E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.35  (exp database)
  Log Kaw used:  -4.320  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.670
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6896
   Biowin2 (Non-Linear Model)     :   0.6508
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8758  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6291  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4623
   Biowin6 (MITI Non-Linear Model):   0.4664
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0687
 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):  41.3 Pa (0.31 mm Hg)
  Log Koa (Koawin est  ): 5.670
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.26E-008 
       Octanol/air (Koa) model:  1.15E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.62E-006 
       Mackay model           :  5.81E-006 
       Octanol/air (Koa) model:  9.19E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  88.9383 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  95.7783 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.443 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.340 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.835000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     5.670000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     9.702 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     4.851 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 4.21E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  83.47
      Log Koc:  1.922 

 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 = 0.340 (BCF = 2.185)
       log Kow used: 1.35 (expkow database)

 Volatilization from Water:
    Henry LC:  1.17E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      585.1  hours   (24.38 days)
    Half-Life from Model Lake :       6481  hours   (270 days)

 Removal In Wastewater Treatment:
    Total removal:               2.00  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  percent
    Total to Air:                0.07  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.299           2.22         1000       
   Water     40.6            360          1000       
   Soil      59.1            720          1000       
   Sediment  0.0899          3.24e+003    0          
     Persistence Time: 368 hr




                    

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