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ChemSpider 2D Image | 1,5-Difuryl-1,4-pentadien-3-one | C13H10O3

1,5-Difuryl-1,4-pentadien-3-one

  • Molecular FormulaC13H10O3
  • Average mass214.217 Da
  • Monoisotopic mass214.062988 Da
  • ChemSpider ID1064905

  • Double-bond stereo - Double-bond stereo

More details:

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

(1E,4E)-1,5-BIS(FURAN-2-YL)PENTA-1,4-DIEN-3-ONE
(1E,4E)-1,5-Di(2-furyl)-1,4-pentadien-3-on [German] [ACD/IUPAC Name]
(1E,4E)-1,5-Di(2-furyl)-1,4-pentadien-3-one [ACD/IUPAC Name]
(1E,4E)-1,5-Di(2-furyl)-1,4-pentadién-3-one [French] [ACD/IUPAC Name]
(1E,4E)-1,5-di(furan-2-yl)penta-1,4-dien-3-one
1,4-Pentadien-3-one, 1,5-bis(2-furanyl)-
1,4-Pentadien-3-one, 1,5-di-2-furanyl-, (1E,4E)- [ACD/Index Name]
1,4-Pentadien-3-one, 1,5-di-2-furyl- (8CI)
1,5-Bis(2-furyl)-1,4-pentadien-3-one
1,5-di(2-furanyl)-1,4-pentadien-3-one
More...

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

886-77-1 ; 144850-49-7 [DBID]
AI3-09311 [DBID]
CCRIS 4693 [DBID]
NSC 24065 [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: 347.9±37.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 59.2±3.0 kJ/mol
    Flash Point: 163.2±19.2 °C
    Index of Refraction: 1.614
    Molar Refractivity: 62.2±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.11
    ACD/LogD (pH 5.5): 2.71
    ACD/BCF (pH 5.5): 67.22
    ACD/KOC (pH 5.5): 707.50
    ACD/LogD (pH 7.4): 2.71
    ACD/BCF (pH 7.4): 67.22
    ACD/KOC (pH 7.4): 707.50
    Polar Surface Area: 43 Å2
    Polarizability: 24.7±0.5 10-24cm3
    Surface Tension: 44.7±3.0 dyne/cm
    Molar Volume: 178.5±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) =  2.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  315.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  85.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000394  (Modified Grain method)
    MP  (exp database):  60.5 deg C
    Subcooled liquid VP: 0.000843 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):  162
       log Kow used: 2.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  74.211 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 :   2.75E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.855E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.76  (KowWin est)
  Log Kaw used:  -5.949  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.709
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6524
   Biowin2 (Non-Linear Model)     :   0.3808
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7033  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5164  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2666
   Biowin6 (MITI Non-Linear Model):   0.1202
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4225
 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):  0.112 Pa (0.000843 mm Hg)
  Log Koa (Koawin est  ): 8.709
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.67E-005 
       Octanol/air (Koa) model:  0.000126 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000963 
       Mackay model           :  0.00213 
       Octanol/air (Koa) model:  0.00995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 115.6326 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 120.9527 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.110 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.061 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     4.200000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =    13.097 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     6.549 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00155 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3517
      Log Koc:  3.546 

 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 = 1.426 (BCF = 26.66)
       log Kow used: 2.76 (estimated)

 Volatilization from Water:
    Henry LC:  2.75E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.116E+004  hours   (1298 days)
    Half-Life from Model Lake : 3.401E+005  hours   (1.417E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               4.10  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.99  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0636          1.9          1000       
   Water     18.9            900          1000       
   Soil      80.8            1.8e+003     1000       
   Sediment  0.257           8.1e+003     0          
     Persistence Time: 1.13e+003 hr

    Click to predict properties on the Chemicalize site


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