ChemSpider 2D Image | (2E)-1-{4-[3-(4-Morpholinyl)-4-nitrophenyl]-1-piperazinyl}-3-phenyl-2-propen-1-one | C23H26N4O4

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

  • Molecular FormulaC23H26N4O4
  • Average mass422.477 Da
  • Monoisotopic mass422.195404 Da
  • ChemSpider ID4668007

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-1-{4-[3-(4-Morpholinyl)-4-nitrophenyl]-1-piperazinyl}-3-phenyl-2-propen-1-on [German] [ACD/IUPAC Name]
(2E)-1-{4-[3-(4-Morpholinyl)-4-nitrophenyl]-1-piperazinyl}-3-phenyl-2-propen-1-one [ACD/IUPAC Name]
(2E)-1-{4-[3-(4-Morpholinyl)-4-nitrophényl]-1-pipérazinyl}-3-phényl-2-propén-1-one [French] [ACD/IUPAC Name]
2-Propen-1-one, 1-[4-[3-(4-morpholinyl)-4-nitrophenyl]-1-piperazinyl]-3-phenyl-, (2E)- [ACD/Index Name]
(2E)-1-{4-[3-(morpholin-4-yl)-4-nitrophenyl]piperazin-1-yl}-3-phenylprop-2-en-1-one
(E)-1-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazin-1-yl]-3-phenylprop-2-en-1-one
1-[4-(3-Morpholin-4-yl-4-nitro-phenyl)-piperazin-1-yl]-3-phenyl-propenone
1164483-00-4 [RN]
4-[5-(4-cinnamoyl-1-piperazinyl)-2-nitrophenyl]morpholine

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

MLS000575737 [DBID]
SMR000196773 [DBID]
ZINC04188577 [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: 709.0±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.3 mmHg at 25°C
    Enthalpy of Vaporization: 103.7±3.0 kJ/mol
    Flash Point: 382.6±32.9 °C
    Index of Refraction: 1.642
    Molar Refractivity: 118.4±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.83
    ACD/LogD (pH 5.5): 3.33
    ACD/BCF (pH 5.5): 200.48
    ACD/KOC (pH 5.5): 1546.39
    ACD/LogD (pH 7.4): 3.33
    ACD/BCF (pH 7.4): 200.66
    ACD/KOC (pH 7.4): 1547.80
    Polar Surface Area: 82 Å2
    Polarizability: 46.9±0.5 10-24cm3
    Surface Tension: 58.4±3.0 dyne/cm
    Molar Volume: 328.0±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) =  2.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  571.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  245.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.67E-012  (Modified Grain method)
    Subcooled liquid VP: 4.15E-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):  3.501
       log Kow used: 2.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  27.071 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.15E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.652E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.82  (KowWin est)
  Log Kaw used:  -15.477  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.297
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1783
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5455  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7544  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5380
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -4.0052
 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):  5.53E-008 Pa (4.15E-010 mm Hg)
  Log Koa (Koawin est  ): 18.297
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  54.2 
       Octanol/air (Koa) model:  4.86E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       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    :  2.694E+004
      Log Koc:  4.430 

 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 = 1.475 (BCF = 29.83)
       log Kow used: 2.82 (estimated)

 Volatilization from Water:
    Henry LC:  8.15E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.477E+014  hours   (6.153E+012 days)
    Half-Life from Model Lake : 1.611E+015  hours   (6.712E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               4.42  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.31  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       6.64e-008       0.733        1000       
   Water     8.25            4.32e+003    1000       
   Soil      91.6            8.64e+003    1000       
   Sediment  0.149           3.89e+004    0          
     Persistence Time: 5.91e+003 hr

    Click to predict properties on the Chemicalize site


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