ChemSpider 2D Image | [4-(4-Methoxyphenyl)-1-piperazinyl][5-nitro-2-(1-piperazinyl)phenyl]methanone | C22H27N5O4

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

  • Molecular FormulaC22H27N5O4
  • Average mass425.481 Da
  • Monoisotopic mass425.206299 Da
  • ChemSpider ID2210342

More details:

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

[4-(4-Methoxyphenyl)-1-piperazinyl][5-nitro-2-(1-piperazinyl)phenyl]methanon [German] [ACD/IUPAC Name]
[4-(4-Methoxyphenyl)-1-piperazinyl][5-nitro-2-(1-piperazinyl)phenyl]methanone [ACD/IUPAC Name]
[4-(4-Méthoxyphényl)-1-pipérazinyl][5-nitro-2-(1-pipérazinyl)phényl]méthanone [French] [ACD/IUPAC Name]
Methanone, [4-(4-methoxyphenyl)-1-piperazinyl][5-nitro-2-(1-piperazinyl)phenyl]- [ACD/Index Name]
[4-(4-methoxyphenyl)piperazin-1-yl]-(5-nitro-2-piperazin-1-ylphenyl)methanone
[4-(4-Methoxy-phenyl)-piperazin-1-yl]-(5-nitro-2-piperazin-1-yl-phenyl)-methanone
[4-(4-methoxyphenyl)piperazin-1-yl][5-nitro-2-(piperazin-1-yl)phenyl]methanone
1-(4-methoxyphenyl)-4-[5-nitro-2-(1-piperazinyl)benzoyl]piperazine
1-(4-METHOXYPHENYL)-4-[5-NITRO-2-(PIPERAZIN-1-YL)BENZOYL]PIPERAZINE
4-(4-methoxyphenyl)piperazinyl 5-nitro-2-piperazinylphenyl 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: 668.1±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 98.2±3.0 kJ/mol
    Flash Point: 357.9±31.5 °C
    Index of Refraction: 1.614
    Molar Refractivity: 116.4±0.3 cm3
    #H bond acceptors: 9
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 0.96
    ACD/LogD (pH 5.5): -1.08
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): 0.58
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 16.99
    Polar Surface Area: 94 Å2
    Polarizability: 46.2±0.5 10-24cm3
    Surface Tension: 54.1±3.0 dyne/cm
    Molar Volume: 333.9±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) =  2.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  583.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  251.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.74E-013  (Modified Grain method)
    Subcooled liquid VP: 1.97E-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):  6.166
       log Kow used: 2.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  140.12 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.56E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.120E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.51  (KowWin est)
  Log Kaw used:  -18.837  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.347
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3253
   Biowin2 (Non-Linear Model)     :   0.0191
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4918  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8753  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3401
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.4480
 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):  2.63E-008 Pa (1.97E-010 mm Hg)
  Log Koa (Koawin est  ): 21.347
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  114 
       Octanol/air (Koa) model:  5.46E+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 = 295.8221 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.033 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    :  2.439E+004
      Log Koc:  4.387 

 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 = 1.236 (BCF = 17.22)
       log Kow used: 2.51 (estimated)

 Volatilization from Water:
    Henry LC:  3.56E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.392E+017  hours   (1.414E+016 days)
    Half-Life from Model Lake : 3.701E+018  hours   (1.542E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               3.12  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.02  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       7.84e-011       0.868        1000       
   Water     12.1            4.32e+003    1000       
   Soil      87.8            8.64e+003    1000       
   Sediment  0.111           3.89e+004    0          
     Persistence Time: 4.74e+003 hr

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