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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

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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