ChemSpider 2D Image | 1-methyl-4-(4-nitrobenzoyl)piperazine | C12H15N3O3

1-methyl-4-(4-nitrobenzoyl)piperazine

  • Molecular FormulaC12H15N3O3
  • Average mass249.266 Da
  • Monoisotopic mass249.111343 Da
  • ChemSpider ID625123

More details:

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

(4-Methyl-1-piperazinyl)(4-nitrophenyl)methanon [German] [ACD/IUPAC Name]
(4-Methyl-1-piperazinyl)(4-nitrophenyl)methanone [ACD/IUPAC Name]
(4-Méthyl-1-pipérazinyl)(4-nitrophényl)méthanone [French] [ACD/IUPAC Name]
(4-methylpiperazin-1-yl)(4-nitrophenyl)methanone
1-methyl-4-(4-nitrobenzoyl)piperazine
1-methyl-4-[(4-nitrophenyl)carbonyl]piperazine
21091-98-5 [RN]
Methanone, (4-methyl-1-piperazinyl)(4-nitrophenyl)- [ACD/Index Name]
MFCD00585638 [MDL number]
(4-Methyl-piperazin-1-yl)-(4-nitro-phenyl)-methanone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A0272/0012362 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 423.9±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 67.8±3.0 kJ/mol
    Flash Point: 210.1±27.3 °C
    Index of Refraction: 1.588
    Molar Refractivity: 66.5±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 0.31
    ACD/LogD (pH 5.5): -0.54
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 3.71
    ACD/LogD (pH 7.4): 0.51
    ACD/BCF (pH 7.4): 1.40
    ACD/KOC (pH 7.4): 42.48
    Polar Surface Area: 69 Å2
    Polarizability: 26.4±0.5 10-24cm3
    Surface Tension: 51.7±3.0 dyne/cm
    Molar Volume: 197.4±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) =  0.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  388.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  157.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.89E-007  (Modified Grain method)
    Subcooled liquid VP: 1.58E-005 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):  368.3
       log Kow used: 0.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  33145 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.22E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.136E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.13  (KowWin est)
  Log Kaw used:  -12.302  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.432
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3287
   Biowin2 (Non-Linear Model)     :   0.0710
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1697  (months      )
   Biowin4 (Primary Survey Model) :   3.2971  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0630
   Biowin6 (MITI Non-Linear Model):   0.0038
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9621
 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):  0.00211 Pa (1.58E-005 mm Hg)
  Log Koa (Koawin est  ): 12.432
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00142 
       Octanol/air (Koa) model:  0.664 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0489 
       Mackay model           :  0.102 
       Octanol/air (Koa) model:  0.982 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 113.2085 E-12 cm3/molecule-sec
      Half-Life =     0.094 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.134 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0756 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  537.6
      Log Koc:  2.730 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.13 (estimated)

 Volatilization from Water:
    Henry LC:  1.22E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.577E+010  hours   (3.157E+009 days)
    Half-Life from Model Lake : 8.266E+011  hours   (3.444E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       1.49e-007       2.27         1000       
   Water     48.5            1.44e+003    1000       
   Soil      51.4            2.88e+003    1000       
   Sediment  0.0956          1.3e+004     0          
     Persistence Time: 1.19e+003 hr

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