ChemSpider 2D Image | (4-Methylphenyl){4-[3-(4-morpholinyl)-4-nitrophenyl]-1-piperazinyl}methanone | C22H26N4O4

(4-Methylphenyl){4-[3-(4-morpholinyl)-4-nitrophenyl]-1-piperazinyl}methanone

  • Molecular FormulaC22H26N4O4
  • Average mass410.466 Da
  • Monoisotopic mass410.195404 Da
  • ChemSpider ID2168900

More details:






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

(4-Methylphenyl){4-[3-(4-morpholinyl)-4-nitrophenyl]-1-piperazinyl}methanon [German] [ACD/IUPAC Name]
(4-Methylphenyl){4-[3-(4-morpholinyl)-4-nitrophenyl]-1-piperazinyl}methanone [ACD/IUPAC Name]
(4-Méthylphényl){4-[3-(4-morpholinyl)-4-nitrophényl]-1-pipérazinyl}méthanone [French] [ACD/IUPAC Name]
(4-methylphenyl){4-[3-(morpholin-4-yl)-4-nitrophenyl]piperazin-1-yl}methanone
Methanone, (4-methylphenyl)[4-[3-(4-morpholinyl)-4-nitrophenyl]-1-piperazinyl]- [ACD/Index Name]
(4-methylphenyl)-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazin-1-yl]methanone
[4-(3-Morpholin-4-yl-4-nitro-phenyl)-piperazin-1-yl]-p-tolyl-methanone
347355-25-3 [RN]
4-{5-[4-(4-methylbenzoyl)-1-piperazinyl]-2-nitrophenyl}morpholine
4-{5-[4-(4-METHYLBENZOYL)PIPERAZIN-1-YL]-2-NITROPHENYL}MORPHOLINE
More...

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

MLS000573293 [DBID]
SMR000194795 [DBID]
ZINC04543692 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.3±0.1 g/cm3
    Boiling Point: 655.6±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 96.5±3.0 kJ/mol
    Flash Point: 350.3±31.5 °C
    Index of Refraction: 1.620
    Molar Refractivity: 112.8±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.99
    ACD/LogD (pH 5.5): 3.10
    ACD/BCF (pH 5.5): 133.89
    ACD/KOC (pH 5.5): 1158.38
    ACD/LogD (pH 7.4): 3.10
    ACD/BCF (pH 7.4): 133.99
    ACD/KOC (pH 7.4): 1159.22
    Polar Surface Area: 82 Å2
    Polarizability: 44.7±0.5 10-24cm3
    Surface Tension: 55.6±3.0 dyne/cm
    Molar Volume: 321.2±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) =  2.60
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  555.94  (Adapted Stein & Brown method)
        Melting Pt (deg C):  238.73  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  5.03E-012  (Modified Grain method)
        Subcooled liquid VP: 1.02E-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):  6.453
           log Kow used: 2.60 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  11.798 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   7.54E-017  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  4.210E-013 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.60  (KowWin est)
      Log Kaw used:  -14.511  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  17.111
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :  -0.2460
       Biowin2 (Non-Linear Model)     :   0.0000
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.4752  (recalcitrant)
       Biowin4 (Primary Survey Model) :   2.6983  (weeks-months)
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.4814
       Biowin6 (MITI Non-Linear Model):   0.0001
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -4.3527
     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):  1.36E-007 Pa (1.02E-009 mm Hg)
      Log Koa (Koawin est  ): 17.111
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  22.1 
           Octanol/air (Koa) model:  3.17E+004 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.999 
           Mackay model           :  0.999 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 320.7434 E-12 cm3/molecule-sec
          Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    24.010 Min
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  5349
          Log Koc:  3.728 
    
     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 = 1.303 (BCF = 20.08)
           log Kow used: 2.60 (estimated)
    
     Volatilization from Water:
        Henry LC:  7.54E-017 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.573E+013  hours   (6.555E+011 days)
        Half-Life from Model Lake : 1.716E+014  hours   (7.151E+012 days)
    
     Removal In Wastewater Treatment:
        Total removal:               3.41  percent
        Total biodegradation:        0.11  percent
        Total sludge adsorption:     3.31  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       2.78e-007       0.8          1000       
       Water     10.8            4.32e+003    1000       
       Soil      89.1            8.64e+003    1000       
       Sediment  0.119           3.89e+004    0          
         Persistence Time: 5.09e+003 hr
    
    
    
    
                        

    Click to predict properties on the Chemicalize site






    Advertisement