ChemSpider 2D Image | (2E)-N-[3-Chloro-4-(4-ethyl-1-piperazinyl)phenyl]-3-phenylacrylamide | C21H24ClN3O

(2E)-N-[3-Chloro-4-(4-ethyl-1-piperazinyl)phenyl]-3-phenylacrylamide

  • Molecular FormulaC21H24ClN3O
  • Average mass369.888 Da
  • Monoisotopic mass369.160797 Da
  • ChemSpider ID1165206

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-N-[3-Chlor-4-(4-ethyl-1-piperazinyl)phenyl]-3-phenylacrylamid [German] [ACD/IUPAC Name]
(2E)-N-[3-Chloro-4-(4-ethyl-1-piperazinyl)phenyl]-3-phenylacrylamide [ACD/IUPAC Name]
(2E)-N-[3-Chloro-4-(4-éthyl-1-pipérazinyl)phényl]-3-phénylacrylamide [French] [ACD/IUPAC Name]
(2E)-N-[3-Chloro-4-(4-ethylpiperazin-1-yl)phenyl]-3-phenylacrylamide
2-Propenamide, N-[3-chloro-4-(4-ethyl-1-piperazinyl)phenyl]-3-phenyl-, (2E)- [ACD/Index Name]
(2E)-N-[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]-3-phenylprop-2-enamide
(E)-N-[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]-3-phenylprop-2-enamide
672935-18-1 [RN]
N-[3-Chloro-4-(4-ethyl-piperazin-1-yl)-phenyl]-3-phenyl-acrylamide

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 569.8±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: 298.4±30.1 °C
    Index of Refraction: 1.638
    Molar Refractivity: 109.3±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 5.12
    ACD/LogD (pH 5.5): 2.32
    ACD/BCF (pH 5.5): 11.60
    ACD/KOC (pH 5.5): 56.43
    ACD/LogD (pH 7.4): 3.92
    ACD/BCF (pH 7.4): 466.35
    ACD/KOC (pH 7.4): 2268.96
    Polar Surface Area: 36 Å2
    Polarizability: 43.3±0.5 10-24cm3
    Surface Tension: 52.2±3.0 dyne/cm
    Molar Volume: 304.2±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) =  3.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  529.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  226.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.44E-011  (Modified Grain method)
    Subcooled liquid VP: 4.96E-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):  1.866
       log Kow used: 3.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11.157 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Acrylamides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.61E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.973E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.98  (KowWin est)
  Log Kaw used:  -13.568  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.548
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3167
   Biowin2 (Non-Linear Model)     :   0.0146
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6333  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7830  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2183
   Biowin6 (MITI Non-Linear Model):   0.0012
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.5097
 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):  6.61E-007 Pa (4.96E-009 mm Hg)
  Log Koa (Koawin est  ): 17.548
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.54 
       Octanol/air (Koa) model:  8.67E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 209.2663 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 211.9263 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.613 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.606 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.050000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.091 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    13.097 Hrs (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    :  1.385E+005
      Log Koc:  5.142 

 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 = 2.366 (BCF = 232.2)
       log Kow used: 3.98 (estimated)

 Volatilization from Water:
    Henry LC:  6.61E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.704E+012  hours   (7.098E+010 days)
    Half-Life from Model Lake : 1.858E+013  hours   (7.743E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              29.16  percent
    Total biodegradation:        0.31  percent
    Total sludge adsorption:    28.84  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       2.99e-007       1.17         1000       
   Water     4.07            4.32e+003    1000       
   Soil      94.3            8.64e+003    1000       
   Sediment  1.66            3.89e+004    0          
     Persistence Time: 8.1e+003 hr

    Click to predict properties on the Chemicalize site


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