ChemSpider 2D Image | (2E,2'E)-1,1'-(1,4-Piperazinediyl)bis[3-(1,3-benzodioxol-5-yl)-2-propen-1-one] | C24H22N2O6

(2E,2'E)-1,1'-(1,4-Piperazinediyl)bis[3-(1,3-benzodioxol-5-yl)-2-propen-1-one]

  • Molecular FormulaC24H22N2O6
  • Average mass434.441 Da
  • Monoisotopic mass434.147797 Da
  • ChemSpider ID887848

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E,2'E)-1,1'-(1,4-Piperazindiyl)bis[3-(1,3-benzodioxol-5-yl)-2-propen-1-on] [German] [ACD/IUPAC Name]
(2E,2'E)-1,1'-(1,4-Piperazinediyl)bis[3-(1,3-benzodioxol-5-yl)-2-propen-1-one] [ACD/IUPAC Name]
(2E,2'E)-1,1'-(1,4-Pipérazinediyl)bis[3-(1,3-benzodioxol-5-yl)-2-propén-1-one] [French] [ACD/IUPAC Name]
2-Propen-1-one, 1,1'-(1,4-piperazinediyl)bis[3-(1,3-benzodioxol-5-yl)-, (2E,2'E)- [ACD/Index Name]
(2E)-1-[4-((2E)-3-(2H-benzo[d]1,3-dioxolan-5-yl)prop-2-enoyl)piperazinyl]-3-(2H-benzo[d]1,3-dioxolan-5-yl)prop-2-en-1-one
(2E,2'E)-1,1'-piperazine-1,4-diylbis[3-(1,3-benzodioxol-5-yl)prop-2-en-1-one]
(E)-3-(1,3-benzodioxol-5-yl)-1-[4-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]piperazin-1-yl]prop-2-en-1-one
1,4-bis[3-(1,3-benzodioxol-5-yl)acryloyl]piperazine
3-Benzo[1,3]dioxol-5-yl-1-[4-(3-benzo[1,3]dioxol-5-yl-acryloyl)-piperazin-1-yl]-propenone
MFCD03401070
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AA-504/33956028 [DBID]
ZINC00701907 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 722.2±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.3 mmHg at 25°C
    Enthalpy of Vaporization: 105.5±3.0 kJ/mol
    Flash Point: 390.6±32.9 °C
    Index of Refraction: 1.683
    Molar Refractivity: 118.0±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.29
    ACD/LogD (pH 5.5): 2.33
    ACD/BCF (pH 5.5): 34.56
    ACD/KOC (pH 5.5): 439.48
    ACD/LogD (pH 7.4): 2.33
    ACD/BCF (pH 7.4): 34.56
    ACD/KOC (pH 7.4): 439.48
    Polar Surface Area: 78 Å2
    Polarizability: 46.8±0.5 10-24cm3
    Surface Tension: 64.6±3.0 dyne/cm
    Molar Volume: 311.2±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) =  -0.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  595.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  257.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.78E-013  (Modified Grain method)
    Subcooled liquid VP: 9.57E-011 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):  111.7
       log Kow used: -0.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.3157e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ethers
       Acrylamides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.26E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.423E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.10  (KowWin est)
  Log Kaw used:  -13.759  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.659
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4284
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0960  (months      )
   Biowin4 (Primary Survey Model) :   3.5928  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1410
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.7840
 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):  1.28E-008 Pa (9.57E-011 mm Hg)
  Log Koa (Koawin est  ): 13.659
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  235 
       Octanol/air (Koa) model:  11.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 485.0184 E-12 cm3/molecule-sec
      Half-Life =     0.022 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.878 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    10.720000 E-17 cm3/molecule-sec
      Half-Life =     0.107 Days (at 7E11 mol/cm3)
      Half-Life =      2.566 Hrs
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  21.67
      Log Koc:  1.336 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -0.10 (estimated)

 Volatilization from Water:
    Henry LC:  4.26E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.865E+012  hours   (1.194E+011 days)
    Half-Life from Model Lake : 3.125E+013  hours   (1.302E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       8.02e-005       0.439        1000       
   Water     48.9            1.44e+003    1000       
   Soil      51              2.88e+003    1000       
   Sediment  0.0959          1.3e+004     0          
     Persistence Time: 1.18e+003 hr

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