ChemSpider 2D Image | (2E)-1-{4-[3-(4-Morpholinyl)-4-nitrophenyl]-1-piperazinyl}-3-(3-nitrophenyl)-2-propen-1-one | C23H25N5O6

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

  • Molecular FormulaC23H25N5O6
  • Average mass467.474 Da
  • Monoisotopic mass467.180481 Da
  • ChemSpider ID4741672

  • 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-(3-nitrophenyl)-2-propen-1-on [German] [ACD/IUPAC Name]
(2E)-1-{4-[3-(4-Morpholinyl)-4-nitrophenyl]-1-piperazinyl}-3-(3-nitrophenyl)-2-propen-1-one [ACD/IUPAC Name]
(2E)-1-{4-[3-(4-Morpholinyl)-4-nitrophényl]-1-pipérazinyl}-3-(3-nitrophényl)-2-propén-1-one [French] [ACD/IUPAC Name]
2-Propen-1-one, 1-[4-[3-(4-morpholinyl)-4-nitrophenyl]-1-piperazinyl]-3-(3-nitrophenyl)-, (2E)- [ACD/Index Name]
(2E)-1-{4-[3-(morpholin-4-yl)-4-nitrophenyl]piperazin-1-yl}-3-(3-nitrophenyl)prop-2-en-1-one
(E)-1-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazin-1-yl]-3-(3-nitrophenyl)prop-2-en-1-one
1-[4-(3-Morpholin-4-yl-4-nitro-phenyl)-piperazin-1-yl]-3-(3-nitro-phenyl)-propenone
864965-45-7 [RN]

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

ZINC04125275 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 767.2±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.6 mmHg at 25°C
    Enthalpy of Vaporization: 111.7±3.0 kJ/mol
    Flash Point: 417.8±32.9 °C
    Index of Refraction: 1.657
    Molar Refractivity: 125.0±0.3 cm3
    #H bond acceptors: 11
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 3.73
    ACD/LogD (pH 5.5): 3.22
    ACD/BCF (pH 5.5): 165.88
    ACD/KOC (pH 5.5): 1350.32
    ACD/LogD (pH 7.4): 3.22
    ACD/BCF (pH 7.4): 166.03
    ACD/KOC (pH 7.4): 1351.52
    Polar Surface Area: 128 Å2
    Polarizability: 49.5±0.5 10-24cm3
    Surface Tension: 64.6±3.0 dyne/cm
    Molar Volume: 339.9±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) =  2.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  626.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  271.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.82E-014  (Modified Grain method)
    Subcooled liquid VP: 1.46E-011 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):  2.608
       log Kow used: 2.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.046 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.22E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.651E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.64  (KowWin est)
  Log Kaw used:  -17.881  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.521
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.6328
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2544  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5762  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.8677
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -4.3420
 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):  1.95E-009 Pa (1.46E-011 mm Hg)
  Log Koa (Koawin est  ): 20.521
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.54E+003 
       Octanol/air (Koa) model:  8.15E+007 
   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    :  3.107E+004
      Log Koc:  4.492 

 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 = 1.334 (BCF = 21.59)
       log Kow used: 2.64 (estimated)

 Volatilization from Water:
    Henry LC:  3.22E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.931E+016  hours   (1.638E+015 days)
    Half-Life from Model Lake : 4.289E+017  hours   (1.787E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               3.56  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.46  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       9.68e-009       0.733        1000       
   Water     10.2            4.32e+003    1000       
   Soil      89.6            8.64e+003    1000       
   Sediment  0.123           3.89e+004    0          
     Persistence Time: 5.24e+003 hr

    Click to predict properties on the Chemicalize site


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