ChemSpider 2D Image | (2E)-1-[4-(1,3-Benzodioxol-5-ylmethyl)-1-piperazinyl]-3-(4-fluorophenyl)-2-propen-1-one | C21H21FN2O3

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

  • Molecular FormulaC21H21FN2O3
  • Average mass368.401 Da
  • Monoisotopic mass368.153625 Da
  • ChemSpider ID1071682

  • 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-(4-fluorophenyl)-2-propen-1-one [ACD/IUPAC Name]
(2E)-1-[4-(1,3-Benzodioxol-5-ylméthyl)-1-pipérazinyl]-3-(4-fluorophényl)-2-propén-1-one [French] [ACD/IUPAC Name]
(2E)-1-[4-(1,3-Benzodioxol-5-ylmethyl)-1-piperazinyl]-3-(4-fluorphenyl)-2-propen-1-on [German] [ACD/IUPAC Name]
2-Propen-1-one, 1-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]-3-(4-fluorophenyl)-, (2E)- [ACD/Index Name]
(2E)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one
(2E)-1-[4-(2H-benzo[3,4-d]1,3-dioxolan-5-ylmethyl)piperazinyl]-3-(4-fluorophenyl)prop-2-en-1-one
(E)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one
1-(1,3-benzodioxol-5-ylmethyl)-4-[3-(4-fluorophenyl)acryloyl]piperazine
112632-96-9 [RN]
327094-32-6 [RN]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 543.5±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 82.2±3.0 kJ/mol
    Flash Point: 282.5±30.1 °C
    Index of Refraction: 1.634
    Molar Refractivity: 100.9±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.04
    ACD/LogD (pH 5.5): 2.60
    ACD/BCF (pH 5.5): 46.15
    ACD/KOC (pH 5.5): 431.63
    ACD/LogD (pH 7.4): 2.94
    ACD/BCF (pH 7.4): 100.32
    ACD/KOC (pH 7.4): 938.33
    Polar Surface Area: 42 Å2
    Polarizability: 40.0±0.5 10-24cm3
    Surface Tension: 55.0±3.0 dyne/cm
    Molar Volume: 282.4±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) =  1.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  483.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  204.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.17E-010  (Modified Grain method)
    Subcooled liquid VP: 7.31E-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):  179.9
       log Kow used: 1.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8254.2 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 :   6.49E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.471E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.67  (KowWin est)
  Log Kaw used:  -12.576  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.246
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.9277
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6517  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2276  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1099
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.6446
 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):  9.75E-006 Pa (7.31E-008 mm Hg)
  Log Koa (Koawin est  ): 14.246
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.308 
       Octanol/air (Koa) model:  43.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.917 
       Mackay model           :  0.961 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 416.2864 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 418.9464 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   18.500 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   18.382 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): 0.939 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2806
      Log Koc:  3.448 

 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 = 0.585 (BCF = 3.846)
       log Kow used: 1.67 (estimated)

 Volatilization from Water:
    Henry LC:  6.49E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.732E+011  hours   (7.215E+009 days)
    Half-Life from Model Lake : 1.889E+012  hours   (7.871E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.03  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.94  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       6.68e-007       0.497        1000       
   Water     32.7            4.32e+003    1000       
   Soil      67.2            8.64e+003    1000       
   Sediment  0.0959          3.89e+004    0          
     Persistence Time: 2.3e+003 hr

    Click to predict properties on the Chemicalize site


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