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

{4-[3-(Cyclopropylamino)-4-nitrophenyl]-1-piperazinyl}(4-ethoxyphenyl)methanone

  • Molecular FormulaC22H26N4O4
  • Average mass410.466 Da
  • Monoisotopic mass410.195404 Da
  • ChemSpider ID2189305

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

{4-[3-(Cyclopropylamino)-4-nitrophenyl]-1-piperazinyl}(4-ethoxyphenyl)methanon [German] [ACD/IUPAC Name]
{4-[3-(Cyclopropylamino)-4-nitrophenyl]-1-piperazinyl}(4-ethoxyphenyl)methanone [ACD/IUPAC Name]
{4-[3-(Cyclopropylamino)-4-nitrophényl]-1-pipérazinyl}(4-éthoxyphényl)méthanone [French] [ACD/IUPAC Name]
Methanone, [4-[3-(cyclopropylamino)-4-nitrophenyl]-1-piperazinyl](4-ethoxyphenyl)- [ACD/Index Name]
[4-(3-Cyclopropylamino-4-nitro-phenyl)-piperazin-1-yl]-(4-ethoxy-phenyl)-methanone
[4-[3-(cyclopropylamino)-4-nitrophenyl]piperazin-1-yl]-(4-ethoxyphenyl)methanone
{4-[3-(cyclopropylamino)-4-nitrophenyl]piperazin-1-yl}(4-ethoxyphenyl)methanone
4-[3-(cyclopropylamino)-4-nitrophenyl]piperazinyl 4-ethoxyphenyl ketone
432530-91-1 [RN]
N-cyclopropyl-5-[4-(4-ethoxybenzoyl)-1-piperazinyl]-2-nitroaniline
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A3045/0128552 [DBID]
ZINC04575566 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 654.3±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 96.4±3.0 kJ/mol
    Flash Point: 349.5±31.5 °C
    Index of Refraction: 1.657
    Molar Refractivity: 114.3±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 4.35
    ACD/LogD (pH 5.5): 4.20
    ACD/BCF (pH 5.5): 917.25
    ACD/KOC (pH 5.5): 4593.44
    ACD/LogD (pH 7.4): 4.20
    ACD/BCF (pH 7.4): 917.33
    ACD/KOC (pH 7.4): 4593.83
    Polar Surface Area: 91 Å2
    Polarizability: 45.3±0.5 10-24cm3
    Surface Tension: 63.4±3.0 dyne/cm
    Molar Volume: 310.9±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) =  3.84
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  554.83  (Adapted Stein & Brown method)
        Melting Pt (deg C):  238.21  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  5.45E-012  (Modified Grain method)
        Subcooled liquid VP: 1.09E-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):  1.388
           log Kow used: 3.84 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.39022 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   2.97E-017  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  2.121E-012 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.84  (KowWin est)
      Log Kaw used:  -14.916  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  18.756
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.1501
       Biowin2 (Non-Linear Model)     :   0.0108
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.6204  (recalcitrant)
       Biowin4 (Primary Survey Model) :   3.0333  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.3791
       Biowin6 (MITI Non-Linear Model):   0.0001
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -2.5227
     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):  1.45E-007 Pa (1.09E-009 mm Hg)
      Log Koa (Koawin est  ): 18.756
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  20.6 
           Octanol/air (Koa) model:  1.4E+006 
       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 = 252.5642 E-12 cm3/molecule-sec
          Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.508 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    :  6125
          Log Koc:  3.787 
    
     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 = 2.256 (BCF = 180.4)
           log Kow used: 3.84 (estimated)
    
     Volatilization from Water:
        Henry LC:  2.97E-017 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 3.994E+013  hours   (1.664E+012 days)
        Half-Life from Model Lake : 4.357E+014  hours   (1.815E+013 days)
    
     Removal In Wastewater Treatment:
        Total removal:              23.33  percent
        Total biodegradation:        0.27  percent
        Total sludge adsorption:    23.06  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       6.54e-008       1.02         1000       
       Water     4.23            4.32e+003    1000       
       Soil      94.6            8.64e+003    1000       
       Sediment  1.18            3.89e+004    0          
         Persistence Time: 7.97e+003 hr
    
    
    
    
                        

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