ChemSpider 2D Image | (2E)-1-[4-(1,3-Benzodioxol-5-ylmethyl)-1-piperazinyl]-3-(2-chlorophenyl)-2-propen-1-one | C21H21ClN2O3

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

  • Molecular FormulaC21H21ClN2O3
  • Average mass384.856 Da
  • Monoisotopic mass384.124084 Da
  • ChemSpider ID1128317

  • 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-(2-chlorophenyl)-2-propen-1-one [ACD/IUPAC Name]
(2E)-1-[4-(1,3-Benzodioxol-5-ylméthyl)-1-pipérazinyl]-3-(2-chlorophényl)-2-propén-1-one [French] [ACD/IUPAC Name]
(2E)-1-[4-(1,3-Benzodioxol-5-ylmethyl)-1-piperazinyl]-3-(2-chlorphenyl)-2-propen-1-on [German] [ACD/IUPAC Name]
(2E)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(2-chlorophenyl)prop-2-en-1-one
2-Propen-1-one, 1-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]-3-(2-chlorophenyl)-, (2E)- [ACD/Index Name]
(E)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(2-chlorophenyl)prop-2-en-1-one
(E)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazino]-3-(2-chlorophenyl)-2-propen-1-one
1-(1,3-benzodioxol-5-ylmethyl)-4-[(2E)-3-(2-chlorophenyl)prop-2-enoyl]piperazine
1-(1,3-benzodioxol-5-ylmethyl)-4-[3-(2-chlorophenyl)acryloyl]piperazine
1-(4-Benzo[1,3]dioxol-5-ylmethyl-piperazin-1-yl)-3-(2-chloro-phenyl)-propenone
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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: 570.1±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 85.5±3.0 kJ/mol
    Flash Point: 298.6±30.1 °C
    Index of Refraction: 1.650
    Molar Refractivity: 105.8±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.41
    ACD/LogD (pH 5.5): 2.80
    ACD/BCF (pH 5.5): 66.52
    ACD/KOC (pH 5.5): 570.17
    ACD/LogD (pH 7.4): 3.11
    ACD/BCF (pH 7.4): 136.56
    ACD/KOC (pH 7.4): 1170.59
    Polar Surface Area: 42 Å2
    Polarizability: 42.0±0.5 10-24cm3
    Surface Tension: 57.5±3.0 dyne/cm
    Molar Volume: 290.1±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) =  2.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  504.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  214.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.02E-010  (Modified Grain method)
    Subcooled liquid VP: 2.11E-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):  59.56
       log Kow used: 2.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2018.3 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 :   4.12E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.718E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.11  (KowWin est)
  Log Kaw used:  -12.774  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.884
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3079
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8157  (months      )
   Biowin4 (Primary Survey Model) :   3.0251  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1701
   Biowin6 (MITI Non-Linear Model):   0.0012
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.0468
 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):  2.81E-006 Pa (2.11E-008 mm Hg)
  Log Koa (Koawin est  ): 14.884
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.07 
       Octanol/air (Koa) model:  188 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.975 
       Mackay model           :  0.988 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 415.2797 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 417.9397 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   18.544 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   18.426 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): 0.982 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2865
      Log Koc:  3.457 

 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 = 0.927 (BCF = 8.453)
       log Kow used: 2.11 (estimated)

 Volatilization from Water:
    Henry LC:  4.12E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.788E+011  hours   (1.162E+010 days)
    Half-Life from Model Lake : 3.041E+012  hours   (1.267E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.36  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.26  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       1.69e-006       0.498        1000       
   Water     20.9            1.44e+003    1000       
   Soil      79              2.88e+003    1000       
   Sediment  0.0949          1.3e+004     0          
     Persistence Time: 2e+003 hr

    Click to predict properties on the Chemicalize site


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