ChemSpider 2D Image | (2E)-3-(4-Chlorophenyl)-1-{4-[3-(4-morpholinyl)-4-nitrophenyl]-1-piperazinyl}-2-propen-1-one | C23H25ClN4O4

(2E)-3-(4-Chlorophenyl)-1-{4-[3-(4-morpholinyl)-4-nitrophenyl]-1-piperazinyl}-2-propen-1-one

  • Molecular FormulaC23H25ClN4O4
  • Average mass456.922 Da
  • Monoisotopic mass456.156433 Da
  • ChemSpider ID4763709

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-3-(4-Chlorophenyl)-1-{4-[3-(4-morpholinyl)-4-nitrophenyl]-1-piperazinyl}-2-propen-1-one [ACD/IUPAC Name]
(2E)-3-(4-Chlorophényl)-1-{4-[3-(4-morpholinyl)-4-nitrophényl]-1-pipérazinyl}-2-propén-1-one [French] [ACD/IUPAC Name]
(2E)-3-(4-Chlorphenyl)-1-{4-[3-(4-morpholinyl)-4-nitrophenyl]-1-piperazinyl}-2-propen-1-on [German] [ACD/IUPAC Name]
2-Propen-1-one, 3-(4-chlorophenyl)-1-[4-[3-(4-morpholinyl)-4-nitrophenyl]-1-piperazinyl]-, (2E)- [ACD/Index Name]
(2E)-3-(4-chlorophenyl)-1-{4-[3-(morpholin-4-yl)-4-nitrophenyl]piperazin-1-yl}prop-2-en-1-one
(E)-3-(4-chlorophenyl)-1-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazin-1-yl]prop-2-en-1-one
(E)-3-(4-Chloro-phenyl)-1-[4-(3-morpholin-4-yl-4-nitro-phenyl)-piperazin-1-yl]-propenone
(E)-3-(4-chlorophenyl)-1-[4-(3-morpholino-4-nitro-phenyl)piperazino]prop-2-en-1-one
1164544-75-5 [RN]
3-(4-Chloro-phenyl)-1-[4-(3-morpholin-4-yl-4-nitro-phenyl)-piperazin-1-yl]-propenone

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

MLS000590030 [DBID]
SMR000219296 [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: 729.8±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.4 mmHg at 25°C
    Enthalpy of Vaporization: 106.5±3.0 kJ/mol
    Flash Point: 395.2±32.9 °C
    Index of Refraction: 1.645
    Molar Refractivity: 123.3±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.35
    ACD/LogD (pH 5.5): 3.96
    ACD/BCF (pH 5.5): 605.86
    ACD/KOC (pH 5.5): 3412.81
    ACD/LogD (pH 7.4): 3.96
    ACD/BCF (pH 7.4): 606.40
    ACD/KOC (pH 7.4): 3415.87
    Polar Surface Area: 82 Å2
    Polarizability: 48.9±0.5 10-24cm3
    Surface Tension: 59.4±3.0 dyne/cm
    Molar Volume: 340.0±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) =  3.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  589.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  254.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.27E-013  (Modified Grain method)
    Subcooled liquid VP: 1.36E-010 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):  0.5986
       log Kow used: 3.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.9517 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.04E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.289E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.47  (KowWin est)
  Log Kaw used:  -15.607  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.077
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.5052
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2407  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5345  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6425
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -4.5303
 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):  1.81E-008 Pa (1.36E-010 mm Hg)
  Log Koa (Koawin est  ): 19.077
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  165 
       Octanol/air (Koa) model:  2.93E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 340.3474 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 343.0074 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   22.627 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   22.452 Min (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 =   785.828 Min (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.363E+004
      Log Koc:  4.640 

 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 = 1.971 (BCF = 93.52)
       log Kow used: 3.47 (estimated)

 Volatilization from Water:
    Henry LC:  6.04E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.072E+014  hours   (8.634E+012 days)
    Half-Life from Model Lake :  2.26E+015  hours   (9.418E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              12.37  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.19  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       1.24e-007       0.733        1000       
   Water     4.88            4.32e+003    1000       
   Soil      94.6            8.64e+003    1000       
   Sediment  0.488           3.89e+004    0          
     Persistence Time: 7.53e+003 hr

    Click to predict properties on the Chemicalize site


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