ChemSpider 2D Image | (2E)-1,3-Di(2-furyl)-2-propen-1-one | C11H8O3

(2E)-1,3-Di(2-furyl)-2-propen-1-one

  • Molecular FormulaC11H8O3
  • Average mass188.179 Da
  • Monoisotopic mass188.047348 Da
  • ChemSpider ID4645279

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-1,3-Di(2-furyl)-2-propen-1-on [German] [ACD/IUPAC Name]
(2E)-1,3-Di(2-furyl)-2-propen-1-one [ACD/IUPAC Name]
(2E)-1,3-Di(2-furyl)-2-propén-1-one [French] [ACD/IUPAC Name]
(2E)-1,3-di(furan-2-yl)prop-2-en-1-one
2-Propen-1-one, 1,3-di-2-furanyl-, (2E)- [ACD/Index Name]
(2E)-1,3-bis(furan-2-yl)prop-2-en-1-one
(2E)-1,3-di(2-furyl)prop-2-en-1-one
(2E)-1,3-di(2-furyl)prop-2-en-1-one (en)
(E)-1,3-bis(furan-2-yl)prop-2-en-1-one
(E)-1,3-Di-furan-2-yl-propenone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC04039997 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 294.2±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 53.4±3.0 kJ/mol
    Flash Point: 133.7±20.0 °C
    Index of Refraction: 1.580
    Molar Refractivity: 51.7±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.34
    ACD/LogD (pH 5.5): 2.17
    ACD/BCF (pH 5.5): 26.12
    ACD/KOC (pH 5.5): 359.67
    ACD/LogD (pH 7.4): 2.17
    ACD/BCF (pH 7.4): 26.12
    ACD/KOC (pH 7.4): 359.67
    Polar Surface Area: 43 Å2
    Polarizability: 20.5±0.5 10-24cm3
    Surface Tension: 43.4±3.0 dyne/cm
    Molar Volume: 155.4±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) =  2.15
    Log Kow (Exper. database match) =  2.34
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  281.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  66.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0021  (Modified Grain method)
    Subcooled liquid VP: 0.00512 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):  503.8
       log Kow used: 2.34 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2712.8 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 :   2.31E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.032E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.34  (exp database)
  Log Kaw used:  -5.025  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.365
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6648
   Biowin2 (Non-Linear Model)     :   0.4709
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7608  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5540  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3317
   Biowin6 (MITI Non-Linear Model):   0.2149
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2754
 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):  0.683 Pa (0.00512 mm Hg)
  Log Koa (Koawin est  ): 7.365
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.39E-006 
       Octanol/air (Koa) model:  5.69E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000159 
       Mackay model           :  0.000351 
       Octanol/air (Koa) model:  0.000455 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  94.7358 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  97.3958 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.355 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.318 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.050000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.091 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.000255 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1055
      Log Koc:  3.023 

 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 = 0.262 (BCF = 1.827)
       log Kow used: 2.34 (expkow database)

 Volatilization from Water:
    Henry LC:  2.31E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       3478  hours   (144.9 days)
    Half-Life from Model Lake : 3.806E+004  hours   (1586 days)

 Removal In Wastewater Treatment:
    Total removal:               2.73  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.61  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.25            2.46         1000       
   Water     28.1            360          1000       
   Soil      71.5            720          1000       
   Sediment  0.153           3.24e+003    0          
     Persistence Time: 446 hr

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