ChemSpider 2D Image | [4-(4-Methoxyphenyl)-1-piperazinyl][2-(4-methyl-1-piperazinyl)-5-nitrophenyl]methanone | C23H29N5O4

[4-(4-Methoxyphenyl)-1-piperazinyl][2-(4-methyl-1-piperazinyl)-5-nitrophenyl]methanone

  • Molecular FormulaC23H29N5O4
  • Average mass439.508 Da
  • Monoisotopic mass439.221954 Da
  • ChemSpider ID2210938

More details:

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

[4-(4-Methoxyphenyl)-1-piperazinyl][2-(4-methyl-1-piperazinyl)-5-nitrophenyl]methanon [German] [ACD/IUPAC Name]
[4-(4-Methoxyphenyl)-1-piperazinyl][2-(4-methyl-1-piperazinyl)-5-nitrophenyl]methanone [ACD/IUPAC Name]
[4-(4-Méthoxyphényl)-1-pipérazinyl][2-(4-méthyl-1-pipérazinyl)-5-nitrophényl]méthanone [French] [ACD/IUPAC Name]
Methanone, [4-(4-methoxyphenyl)-1-piperazinyl][2-(4-methyl-1-piperazinyl)-5-nitrophenyl]- [ACD/Index Name]
[4-(4-methoxyphenyl)piperazin-1-yl][2-(4-methylpiperazin-1-yl)-5-nitrophenyl]methanone
[4-(4-methoxyphenyl)piperazin-1-yl]-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]methanone
[4-(4-Methoxy-phenyl)-piperazin-1-yl]-[2-(4-methyl-piperazin-1-yl)-5-nitro-phenyl]-methanone
1-(4-methoxyphenyl)-4-[2-(4-methyl-1-piperazinyl)-5-nitrobenzoyl]piperazine
1-{2-[4-(4-METHOXYPHENYL)PIPERAZINE-1-CARBONYL]-4-NITROPHENYL}-4-METHYLPIPERAZINE
4-(4-methoxyphenyl)piperazinyl 2-(4-methylpiperazinyl)-5-nitrophenyl ketone
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 654.1±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 96.3±3.0 kJ/mol
    Flash Point: 349.4±31.5 °C
    Index of Refraction: 1.612
    Molar Refractivity: 121.4±0.3 cm3
    #H bond acceptors: 9
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.66
    ACD/LogD (pH 5.5): 0.23
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 5.87
    ACD/LogD (pH 7.4): 1.66
    ACD/BCF (pH 7.4): 9.68
    ACD/KOC (pH 7.4): 157.25
    Polar Surface Area: 85 Å2
    Polarizability: 48.1±0.5 10-24cm3
    Surface Tension: 53.5±3.0 dyne/cm
    Molar Volume: 348.9±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) =  2.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  578.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  249.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.82E-013  (Modified Grain method)
    Subcooled liquid VP: 2.69E-010 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):  3.324
       log Kow used: 2.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  46.55 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.83E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.709E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.73  (KowWin est)
  Log Kaw used:  -18.495  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.225
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0405
   Biowin2 (Non-Linear Model)     :   0.0006
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.1816  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5238  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4995
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -4.7797
 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):  3.59E-008 Pa (2.69E-010 mm Hg)
  Log Koa (Koawin est  ): 21.225
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  83.6 
       Octanol/air (Koa) model:  4.12E+008 
   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 = 300.0869 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.663 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  2.967E+004
      Log Koc:  4.472 

 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 = 1.399 (BCF = 25.04)
       log Kow used: 2.73 (estimated)

 Volatilization from Water:
    Henry LC:  7.83E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.568E+017  hours   (6.532E+015 days)
    Half-Life from Model Lake :  1.71E+018  hours   (7.126E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               3.95  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.84  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       1.06e-010       0.855        1000       
   Water     9.16            4.32e+003    1000       
   Soil      90.7            8.64e+003    1000       
   Sediment  0.135           3.89e+004    0          
     Persistence Time: 5.58e+003 hr

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