ChemSpider 2D Image | (4-Methoxyphenyl){4-[3-(methylamino)-4-nitrophenyl]-1-piperazinyl}methanone | C19H22N4O4

(4-Methoxyphenyl){4-[3-(methylamino)-4-nitrophenyl]-1-piperazinyl}methanone

  • Molecular FormulaC19H22N4O4
  • Average mass370.402 Da
  • Monoisotopic mass370.164093 Da
  • ChemSpider ID2216532

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

(4-Methoxyphenyl){4-[3-(methylamino)-4-nitrophenyl]-1-piperazinyl}methanon [German] [ACD/IUPAC Name]
(4-Methoxyphenyl){4-[3-(methylamino)-4-nitrophenyl]-1-piperazinyl}methanone [ACD/IUPAC Name]
(4-Méthoxyphényl){4-[3-(méthylamino)-4-nitrophényl]-1-pipérazinyl}méthanone [French] [ACD/IUPAC Name]
Methanone, (4-methoxyphenyl)[4-[3-(methylamino)-4-nitrophenyl]-1-piperazinyl]- [ACD/Index Name]
(4-Methoxy-phenyl)-[4-(3-methylamino-4-nitro-phenyl)-piperazin-1-yl]-methanone
(4-methoxyphenyl)-[4-[3-(methylamino)-4-nitrophenyl]piperazin-1-yl]methanone
(4-methoxyphenyl){4-[3-(methylamino)-4-nitrophenyl]piperazin-1-yl}methanone
5-[4-(4-methoxybenzoyl)-1-piperazinyl]-N-methyl-2-nitroaniline
5-[4-(4-METHOXYBENZOYL)PIPERAZIN-1-YL]-N-METHYL-2-NITROANILINE
593237-74-2 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC04311943 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 619.6±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 91.8±3.0 kJ/mol
    Flash Point: 328.5±31.5 °C
    Index of Refraction: 1.638
    Molar Refractivity: 102.5±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.45
    ACD/LogD (pH 5.5): 3.49
    ACD/BCF (pH 5.5): 263.65
    ACD/KOC (pH 5.5): 1881.78
    ACD/LogD (pH 7.4): 3.49
    ACD/BCF (pH 7.4): 263.67
    ACD/KOC (pH 7.4): 1881.93
    Polar Surface Area: 91 Å2
    Polarizability: 40.6±0.5 10-24cm3
    Surface Tension: 58.5±3.0 dyne/cm
    Molar Volume: 285.1±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) =  2.55
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  518.05  (Adapted Stein & Brown method)
        Melting Pt (deg C):  221.03  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  7.68E-011  (Modified Grain method)
        Subcooled liquid VP: 9.57E-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):  30.82
           log Kow used: 2.55 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  8.9671 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   2.88E-017  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.215E-012 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.55  (KowWin est)
      Log Kaw used:  -14.929  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  17.479
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.1692
       Biowin2 (Non-Linear Model)     :   0.0189
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.7089  (recalcitrant)
       Biowin4 (Primary Survey Model) :   3.0911  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.3608
       Biowin6 (MITI Non-Linear Model):   0.0002
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -2.4277
     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):  1.28E-006 Pa (9.57E-009 mm Hg)
      Log Koa (Koawin est  ): 17.479
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  2.35 
           Octanol/air (Koa) model:  7.4E+004 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.988 
           Mackay model           :  0.995 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 247.8828 E-12 cm3/molecule-sec
          Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.518 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  4764
          Log Koc:  3.678 
    
     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 = 1.265 (BCF = 18.4)
           log Kow used: 2.55 (estimated)
    
     Volatilization from Water:
        Henry LC:  2.88E-017 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 3.913E+013  hours   (1.63E+012 days)
        Half-Life from Model Lake : 4.268E+014  hours   (1.778E+013 days)
    
     Removal In Wastewater Treatment:
        Total removal:               3.25  percent
        Total biodegradation:        0.10  percent
        Total sludge adsorption:     3.14  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       1.09e-008       1.04         1000       
       Water     11.5            4.32e+003    1000       
       Soil      88.4            8.64e+003    1000       
       Sediment  0.115           3.89e+004    0          
         Persistence Time: 4.9e+003 hr
    
    
    
    
                        

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