ChemSpider 2D Image | (2E)-1-[4-(1,3-Benzodioxol-5-ylmethyl)-1-piperazinyl]-3-(3,4-dimethoxyphenyl)-2-propen-1-one | C23H26N2O5

(2E)-1-[4-(1,3-Benzodioxol-5-ylmethyl)-1-piperazinyl]-3-(3,4-dimethoxyphenyl)-2-propen-1-one

  • Molecular FormulaC23H26N2O5
  • Average mass410.463 Da
  • Monoisotopic mass410.184174 Da
  • ChemSpider ID1255095

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-1-[4-(1,3-Benzodioxol-5-ylmethyl)-1-piperazinyl]-3-(3,4-dimethoxyphenyl)-2-propen-1-on [German] [ACD/IUPAC Name]
(2E)-1-[4-(1,3-Benzodioxol-5-ylmethyl)-1-piperazinyl]-3-(3,4-dimethoxyphenyl)-2-propen-1-one [ACD/IUPAC Name]
(2E)-1-[4-(1,3-Benzodioxol-5-ylméthyl)-1-pipérazinyl]-3-(3,4-diméthoxyphényl)-2-propén-1-one [French] [ACD/IUPAC Name]
(2E)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
2-Propen-1-one, 1-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]-3-(3,4-dimethoxyphenyl)-, (2E)- [ACD/Index Name]
(2E)-1-[4-(2H-benzo[3,4-d]1,3-dioxolen-5-ylmethyl)piperazinyl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
(E)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
1-(1,3-benzodioxol-5-ylmethyl)-4-[(2E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]piperazine
1-(4-Benzo[1,3]dioxol-5-ylmethyl-piperazin-1-yl)-3-(3,4-dimethoxy-phenyl)-propenone
304683-65-6 [RN]
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 602.3±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 89.6±3.0 kJ/mol
    Flash Point: 318.1±31.5 °C
    Index of Refraction: 1.618
    Molar Refractivity: 114.3±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.85
    ACD/LogD (pH 5.5): 1.88
    ACD/BCF (pH 5.5): 13.15
    ACD/KOC (pH 5.5): 176.78
    ACD/LogD (pH 7.4): 2.21
    ACD/BCF (pH 7.4): 27.97
    ACD/KOC (pH 7.4): 376.15
    Polar Surface Area: 60 Å2
    Polarizability: 45.3±0.5 10-24cm3
    Surface Tension: 52.7±3.0 dyne/cm
    Molar Volume: 326.2±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) =  1.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  533.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  228.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.61E-011  (Modified Grain method)
    Subcooled liquid VP: 3.95E-009 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):  295.2
       log Kow used: 1.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2344.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.95E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.775E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.11  (KowWin est)
  Log Kaw used:  -15.098  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.208
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1261
   Biowin2 (Non-Linear Model)     :   0.0089
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8495  (months      )
   Biowin4 (Primary Survey Model) :   3.3077  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1306
   Biowin6 (MITI Non-Linear Model):   0.0091
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3522
 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):  5.27E-007 Pa (3.95E-009 mm Hg)
  Log Koa (Koawin est  ): 16.208
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.7 
       Octanol/air (Koa) model:  3.96E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 433.1373 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 435.7973 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   17.780 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   17.671 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    10.690000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    11.740000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =   154.372 Min (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =   140.565 Min (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  896.2
      Log Koc:  2.952 

 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 = 0.157 (BCF = 1.437)
       log Kow used: 1.11 (estimated)

 Volatilization from Water:
    Henry LC:  1.95E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.083E+013  hours   (2.535E+012 days)
    Half-Life from Model Lake : 6.636E+014  hours   (2.765E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       6.85e-008       0.482        1000       
   Water     41.8            1.44e+003    1000       
   Soil      58.1            2.88e+003    1000       
   Sediment  0.0917          1.3e+004     0          
     Persistence Time: 1.32e+003 hr

    Click to predict properties on the Chemicalize site


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