ChemSpider 2D Image | 4-(4-Methyl-1-piperazinyl)-3-nitrobenzamide | C12H16N4O3

4-(4-Methyl-1-piperazinyl)-3-nitrobenzamide

  • Molecular FormulaC12H16N4O3
  • Average mass264.280 Da
  • Monoisotopic mass264.122253 Da
  • ChemSpider ID2179418

More details:

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

4-(4-Methyl-1-piperazinyl)-3-nitrobenzamid [German] [ACD/IUPAC Name]
4-(4-Methyl-1-piperazinyl)-3-nitrobenzamide [ACD/IUPAC Name]
4-(4-Méthyl-1-pipérazinyl)-3-nitrobenzamide [French] [ACD/IUPAC Name]
Benzamide, 4-(4-methyl-1-piperazinyl)-3-nitro- [ACD/Index Name]
4-(4-methylpiperazin-1-yl)-3-nitrobenzamide
4-(4-Methyl-piperazin-1-yl)-3-nitro-benzamide
4-(4-methylpiperazinyl)-3-nitrobenzamide

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

MLS000678742 [DBID]
SMR000269803 [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: 420.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.4±3.0 kJ/mol
Flash Point: 207.9±28.7 °C
Index of Refraction: 1.607
Molar Refractivity: 70.2±0.3 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.75
ACD/LogD (pH 5.5): -0.62
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.84
ACD/LogD (pH 7.4): 0.86
ACD/BCF (pH 7.4): 2.35
ACD/KOC (pH 7.4): 55.80
Polar Surface Area: 95 Å2
Polarizability: 27.8±0.5 10-24cm3
Surface Tension: 56.5±3.0 dyne/cm
Molar Volume: 203.3±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) =  -1.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  606.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  262.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.31E-016  (Modified Grain method)
    Subcooled liquid VP: 9.17E-014 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):  3.853e+004
       log Kow used: -1.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.12E-026  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.093E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.88  (KowWin est)
  Log Kaw used:  -24.339  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.459
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4209
   Biowin2 (Non-Linear Model)     :   0.0750
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0491  (months      )
   Biowin4 (Primary Survey Model) :   3.0944  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0254
   Biowin6 (MITI Non-Linear Model):   0.0128
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.1651
 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):  1.22E-011 Pa (9.17E-014 mm Hg)
  Log Koa (Koawin est  ): 22.459
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.45E+005 
       Octanol/air (Koa) model:  7.06E+009 
   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 = 140.5637 E-12 cm3/molecule-sec
      Half-Life =     0.076 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.913 Hrs
   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    :  636.1
      Log Koc:  2.803 

 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: -1.88 (estimated)

 Volatilization from Water:
    Henry LC:  1.12E-026 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.514E+022  hours   (3.548E+021 days)
    Half-Life from Model Lake : 9.288E+023  hours   (3.87E+022 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       2.29e-012       1.83         1000       
   Water     49.5            1.44e+003    1000       
   Soil      50.4            2.88e+003    1000       
   Sediment  0.0962          1.3e+004     0          
     Persistence Time: 1.17e+003 hr

Click to predict properties on the Chemicalize site


Advertisement