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ChemSpider 2D Image | (1E,4E)-1,5-Bis(1,3-benzodioxol-5-yl)-1,4-pentadien-3-one | C19H14O5

(1E,4E)-1,5-Bis(1,3-benzodioxol-5-yl)-1,4-pentadien-3-one

  • Molecular FormulaC19H14O5
  • Average mass322.311 Da
  • Monoisotopic mass322.084137 Da
  • ChemSpider ID4541702
  • Double-bond stereo - Double-bond stereo


More details:






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

(1E,4E)-1,5-Bis(1,3-benzodioxol-5-yl)-1,4-pentadien-3-on [German] [ACD/IUPAC Name]
(1E,4E)-1,5-Bis(1,3-benzodioxol-5-yl)-1,4-pentadien-3-one [ACD/IUPAC Name]
(1E,4E)-1,5-Bis(1,3-benzodioxol-5-yl)-1,4-pentadién-3-one [French] [ACD/IUPAC Name]
1,4-Pentadien-3-one, 1,5-bis(1,3-benzodioxol-5-yl)-, (1E,4E)- [ACD/Index Name]
(1E,4E)-1,5-bis(1,3-benzodioxol-5-yl)penta-1,4-dien-3-one
(1E,4E)-1,5-Bis(benzo[d][1,3]dioxol-5-yl)penta-1,4-dien-3-one
1,5-Bis-(1,3-benzodioxol-5-yl)-3-pentadienone
1,5-di(1,3-benzodioxol-5-yl)penta-1,4-dien-3-one
108439-88-9 [RN]
614-66-4 [RN]
More...

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 517.8±39.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 79.0±3.0 kJ/mol
    Flash Point: 230.8±27.1 °C
    Index of Refraction: 1.690
    Molar Refractivity: 90.0±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 5.11
    ACD/LogD (pH 5.5): 3.59
    ACD/BCF (pH 5.5): 317.55
    ACD/KOC (pH 5.5): 2149.84
    ACD/LogD (pH 7.4): 3.59
    ACD/BCF (pH 7.4): 317.55
    ACD/KOC (pH 7.4): 2149.84
    Polar Surface Area: 54 Å2
    Polarizability: 35.7±0.5 10-24cm3
    Surface Tension: 63.6±3.0 dyne/cm
    Molar Volume: 235.3±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):  446.88  (Adapted Stein & Brown method)
        Melting Pt (deg C):  182.63  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.34E-008  (Modified Grain method)
        Subcooled liquid VP: 5.87E-007 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):  39.86
           log Kow used: 2.76 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  2.4361 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Vinyl/Allyl Ketones
           Vinyl/Allyl Ethers
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.04E-011  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.426E-010 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.76  (KowWin est)
      Log Kaw used:  -9.371  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  12.131
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.1700
       Biowin2 (Non-Linear Model)     :   0.0123
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.3308  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.4952  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.3718
       Biowin6 (MITI Non-Linear Model):   0.0771
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.7553
     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):  7.83E-005 Pa (5.87E-007 mm Hg)
      Log Koa (Koawin est  ): 12.131
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.0383 
           Octanol/air (Koa) model:  0.332 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.581 
           Mackay model           :  0.754 
           Octanol/air (Koa) model:  0.964 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 257.5047 E-12 cm3/molecule-sec [Cis-isomer]
          OVERALL OH Rate Constant = 260.1647 E-12 cm3/molecule-sec [Trans-isomer]
          Half-Life =   29.907 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
          Half-Life =   29.601 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
       Ozone Reaction:
          OVERALL Ozone Rate Constant =     6.410000 E-17 cm3/molecule-sec [Cis-]
          OVERALL Ozone Rate Constant =     7.460000 E-17 cm3/molecule-sec [Trans-]
          Half-Life =   257.447 Min (at 7E11 mol/cm3) [Cis-isomer]
          Half-Life =   221.212 Min (at 7E11 mol/cm3) [Trans-isomer]
       Fraction sorbed to airborne particulates (phi): 0.667 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  40.3
          Log Koc:  1.605 
    
     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 = 1.425 (BCF = 26.63)
           log Kow used: 2.76 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.04E-011 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.011E+008  hours   (4.211E+006 days)
        Half-Life from Model Lake : 1.103E+009  hours   (4.594E+007 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       0.000233        0.809        1000       
       Water     14.1            900          1000       
       Soil      85.8            1.8e+003     1000       
       Sediment  0.191           8.1e+003     0          
         Persistence Time: 1.72e+003 hr
    
    
    
    
                        

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