ChemSpider 2D Image | (2E)-3-(1,3-Benzodioxol-5-yl)-1-[4-(2-methoxyphenyl)-1-piperazinyl]-2-propen-1-one | C21H22N2O4

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

  • Molecular FormulaC21H22N2O4
  • Average mass366.410 Da
  • Monoisotopic mass366.157959 Da
  • ChemSpider ID974862

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-3-(1,3-Benzodioxol-5-yl)-1-[4-(2-methoxyphenyl)-1-piperazinyl]-2-propen-1-on [German] [ACD/IUPAC Name]
(2E)-3-(1,3-Benzodioxol-5-yl)-1-[4-(2-methoxyphenyl)-1-piperazinyl]-2-propen-1-one [ACD/IUPAC Name]
(2E)-3-(1,3-Benzodioxol-5-yl)-1-[4-(2-méthoxyphényl)-1-pipérazinyl]-2-propén-1-one [French] [ACD/IUPAC Name]
(2E)-3-(1,3-benzodioxol-5-yl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]prop-2-en-1-one
(2E)-3-(2H-1,3-benzodioxol-5-yl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]prop-2-en-1-one
2-Propen-1-one, 3-(1,3-benzodioxol-5-yl)-1-[4-(2-methoxyphenyl)-1-piperazinyl]-, (2E)- [ACD/Index Name]
(2E)-3-(2H-benzo[3,4-d]1,3-dioxolan-5-yl)-1-[4-(2-methoxyphenyl)piperazinyl]prop-2-en-1-one
(E)-3-(1,3-benzodioxol-5-yl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]prop-2-en-1-one
(E)-3-(1,3-benzodioxol-5-yl)-1-[4-(2-methoxyphenyl)piperazino]-2-propen-1-one
1-[(2E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-4-(2-methoxyphenyl)piperazine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/37156064 [DBID]
BAS 03062877 [DBID]
MLS000568366 [DBID]
SMR000177855 [DBID]
ZINC00894050 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 594.4±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 88.6±3.0 kJ/mol
    Flash Point: 313.3±30.1 °C
    Index of Refraction: 1.633
    Molar Refractivity: 102.9±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.08
    ACD/LogD (pH 5.5): 2.44
    ACD/BCF (pH 5.5): 42.37
    ACD/KOC (pH 5.5): 508.22
    ACD/LogD (pH 7.4): 2.44
    ACD/BCF (pH 7.4): 42.43
    ACD/KOC (pH 7.4): 509.01
    Polar Surface Area: 51 Å2
    Polarizability: 40.8±0.5 10-24cm3
    Surface Tension: 53.8±3.0 dyne/cm
    Molar Volume: 288.1±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) =  1.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  497.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  211.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.24E-010  (Modified Grain method)
    Subcooled liquid VP: 3.11E-008 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):  101.6
       log Kow used: 1.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3131.5 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 :   1.66E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.538E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.97  (KowWin est)
  Log Kaw used:  -12.168  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.138
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0152
   Biowin2 (Non-Linear Model)     :   0.0018
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0050  (months      )
   Biowin4 (Primary Survey Model) :   3.2942  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0249
   Biowin6 (MITI Non-Linear Model):   0.0062
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5721
 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):  4.15E-006 Pa (3.11E-008 mm Hg)
  Log Koa (Koawin est  ): 14.138
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.723 
       Octanol/air (Koa) model:  33.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.963 
       Mackay model           :  0.983 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 391.4778 E-12 cm3/molecule-sec
      Half-Life =     0.027 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.672 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.360000 E-17 cm3/molecule-sec
      Half-Life =     0.214 Days (at 7E11 mol/cm3)
      Half-Life =      5.131 Hrs
   Fraction sorbed to airborne particulates (phi): 0.973 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  155
      Log Koc:  2.190 

 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 = 0.820 (BCF = 6.602)
       log Kow used: 1.97 (estimated)

 Volatilization from Water:
    Henry LC:  1.66E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.751E+010  hours   (2.813E+009 days)
    Half-Life from Model Lake : 7.365E+011  hours   (3.069E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.22  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.12  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       4.93e-006       0.581        1000       
   Water     23.8            1.44e+003    1000       
   Soil      76.1            2.88e+003    1000       
   Sediment  0.0908          1.3e+004     0          
     Persistence Time: 1.87e+003 hr

    Click to predict properties on the Chemicalize site


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