ChemSpider 2D Image | (2E)-1-(3-Furyl)-4-methyl-2-penten-1-one | C10H12O2

(2E)-1-(3-Furyl)-4-methyl-2-penten-1-one

  • Molecular FormulaC10H12O2
  • Average mass164.201 Da
  • Monoisotopic mass164.083725 Da
  • ChemSpider ID4477100
  • Double-bond stereo - Double-bond stereo


More details:






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

(2E)-1-(3-Furyl)-4-methyl-2-penten-1-on [German] [ACD/IUPAC Name]
(2E)-1-(3-Furyl)-4-methyl-2-penten-1-one [ACD/IUPAC Name]
(2E)-1-(3-Furyl)-4-méthyl-2-pentén-1-one [French] [ACD/IUPAC Name]
2-Penten-1-one, 1-(3-furanyl)-4-methyl-, (2E)- [ACD/Index Name]
(2E)-1-(furan-3-yl)-4-methylpent-2-en-1-one
1-(3-Furanyl)-4-methyl-2-Penten-1-one
1-(3-Furanyl)-4-methyl-2-penten-1-one, 9CI
2-Penten-1-one, 1-(3-furanyl)-4-methyl-
3253-49-4 [RN]
34348-59-9 [RN]
More...

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

  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Normal Alkane):

      1949 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Description: 60C(10min)=> 4C/min => 220C(10min) =>1C/min =>240C; CAS no: 34348599; Active phase: HP Innowax FSP; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Baser, K.H.C.; Demirci, B.; Donmez, A.A., Composition of the essential oil of Perilla frutescens (L.) britton from Turkey, Flavour Fragr. J., 18, 2003, 122-123.) 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: 227.6±22.0 °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: 97.0±15.0 °C
Index of Refraction: 1.487
Molar Refractivity: 47.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.44
ACD/LogD (pH 5.5): 2.07
ACD/BCF (pH 5.5): 22.01
ACD/KOC (pH 5.5): 318.17
ACD/LogD (pH 7.4): 2.07
ACD/BCF (pH 7.4): 22.01
ACD/KOC (pH 7.4): 318.17
Polar Surface Area: 30 Å2
Polarizability: 18.7±0.5 10-24cm3
Surface Tension: 32.2±3.0 dyne/cm
Molar Volume: 163.8±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) =  2.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  228.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  17.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.086  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  311.7
       log Kow used: 2.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2420.7 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 :   1.43E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.961E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.72  (KowWin est)
  Log Kaw used:  -3.233  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.953
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6762
   Biowin2 (Non-Linear Model)     :   0.5558
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8138  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5886  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3285
   Biowin6 (MITI Non-Linear Model):   0.2641
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3141
 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):  10.8 Pa (0.0809 mm Hg)
  Log Koa (Koawin est  ): 5.953
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.78E-007 
       Octanol/air (Koa) model:  2.2E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1E-005 
       Mackay model           :  2.22E-005 
       Octanol/air (Koa) model:  1.76E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  58.9340 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  61.5940 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.178 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    2.084 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.568750 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.015 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.007 Days (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1.61E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  254.5
      Log Koc:  2.406 

 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 = 0.554 (BCF = 3.579)
       log Kow used: 2.72 (estimated)

 Volatilization from Water:
    Henry LC:  1.43E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      53.77  hours   (2.241 days)
    Half-Life from Model Lake :      694.1  hours   (28.92 days)

 Removal In Wastewater Treatment:
    Total removal:               4.66  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.77  percent
    Total to Air:                0.77  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.437           4            1000       
   Water     25.8            360          1000       
   Soil      73.5            720          1000       
   Sediment  0.26            3.24e+003    0          
     Persistence Time: 442 hr




                    

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