ChemSpider 2D Image | [4-(4-Methoxyphenyl)-1-piperazinyl][5-nitro-2-(1-pyrrolidinyl)phenyl]methanone | C22H26N4O4

[4-(4-Methoxyphenyl)-1-piperazinyl][5-nitro-2-(1-pyrrolidinyl)phenyl]methanone

  • Molecular FormulaC22H26N4O4
  • Average mass410.466 Da
  • Monoisotopic mass410.195404 Da
  • ChemSpider ID2193642

More details:






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

[4-(4-Methoxyphenyl)-1-piperazinyl][5-nitro-2-(1-pyrrolidinyl)phenyl]methanon [German] [ACD/IUPAC Name]
[4-(4-Methoxyphenyl)-1-piperazinyl][5-nitro-2-(1-pyrrolidinyl)phenyl]methanone [ACD/IUPAC Name]
[4-(4-Méthoxyphényl)-1-pipérazinyl][5-nitro-2-(1-pyrrolidinyl)phényl]méthanone [French] [ACD/IUPAC Name]
Methanone, [4-(4-methoxyphenyl)-1-piperazinyl][5-nitro-2-(1-pyrrolidinyl)phenyl]- [ACD/Index Name]
[4-(4-methoxyphenyl)piperazin-1-yl]-(5-nitro-2-pyrrolidin-1-ylphenyl)methanone
[4-(4-Methoxy-phenyl)-piperazin-1-yl]-(5-nitro-2-pyrrolidin-1-yl-phenyl)-methanone
[4-(4-methoxyphenyl)piperazin-1-yl][5-nitro-2-(pyrrolidin-1-yl)phenyl]methanone
1-(4-methoxyphenyl)-4-[5-nitro-2-(1-pyrrolidinyl)benzoyl]piperazine
1-(4-METHOXYPHENYL)-4-[5-NITRO-2-(PYRROLIDIN-1-YL)BENZOYL]PIPERAZINE
4-(4-methoxyphenyl)piperazinyl 5-nitro-2-pyrrolidinylphenyl ketone
More...

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

ZINC04187872 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 642.8±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 94.9±3.0 kJ/mol
    Flash Point: 342.5±31.5 °C
    Index of Refraction: 1.624
    Molar Refractivity: 113.1±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.27
    ACD/LogD (pH 5.5): 2.67
    ACD/BCF (pH 5.5): 62.40
    ACD/KOC (pH 5.5): 669.61
    ACD/LogD (pH 7.4): 2.67
    ACD/BCF (pH 7.4): 62.80
    ACD/KOC (pH 7.4): 673.87
    Polar Surface Area: 82 Å2
    Polarizability: 44.8±0.5 10-24cm3
    Surface Tension: 56.4±3.0 dyne/cm
    Molar Volume: 320.2±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) =  4.01
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  552.19  (Adapted Stein & Brown method)
        Melting Pt (deg C):  236.98  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  6.59E-012  (Modified Grain method)
        Subcooled liquid VP: 1.28E-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):  0.4036
           log Kow used: 4.01 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.98897 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   2.10E-017  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  8.819E-012 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  4.01  (KowWin est)
      Log Kaw used:  -15.066  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  19.076
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.1786
       Biowin2 (Non-Linear Model)     :   0.0079
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.5006  (recalcitrant)
       Biowin4 (Primary Survey Model) :   2.8537  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.3287
       Biowin6 (MITI Non-Linear Model):   0.0002
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -3.6252
     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):  1.71E-007 Pa (1.28E-009 mm Hg)
      Log Koa (Koawin est  ): 19.076
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  17.6 
           Octanol/air (Koa) model:  2.92E+006 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.998 
           Mackay model           :  0.999 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 205.5703 E-12 cm3/molecule-sec
          Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.624 Hrs
       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    :  2.343E+004
          Log Koc:  4.370 
    
     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 = 2.388 (BCF = 244.4)
           log Kow used: 4.01 (estimated)
    
     Volatilization from Water:
        Henry LC:  2.1E-017 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 5.649E+013  hours   (2.354E+012 days)
        Half-Life from Model Lake : 6.162E+014  hours   (2.568E+013 days)
    
     Removal In Wastewater Treatment:
        Total removal:              30.52  percent
        Total biodegradation:        0.32  percent
        Total sludge adsorption:    30.20  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       3.86e-008       1.25         1000       
       Water     4.04            4.32e+003    1000       
       Soil      94.2            8.64e+003    1000       
       Sediment  1.78            3.89e+004    0          
         Persistence Time: 8.12e+003 hr
    
    
    
    
                        

    Click to predict properties on the Chemicalize site






    Advertisement