ChemSpider 2D Image | 4-Methoxy-N-[4-(4-methyl-1-piperazinyl)phenyl]-3-nitrobenzamide | C19H22N4O4

4-Methoxy-N-[4-(4-methyl-1-piperazinyl)phenyl]-3-nitrobenzamide

  • Molecular FormulaC19H22N4O4
  • Average mass370.402 Da
  • Monoisotopic mass370.164093 Da
  • ChemSpider ID1666917

More details:






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

4-Methoxy-N-[4-(4-methyl-1-piperazinyl)phenyl]-3-nitrobenzamid [German] [ACD/IUPAC Name]
4-Methoxy-N-[4-(4-methyl-1-piperazinyl)phenyl]-3-nitrobenzamide [ACD/IUPAC Name]
4-Méthoxy-N-[4-(4-méthyl-1-pipérazinyl)phényl]-3-nitrobenzamide [French] [ACD/IUPAC Name]
Benzamide, 4-methoxy-N-[4-(4-methyl-1-piperazinyl)phenyl]-3-nitro- [ACD/Index Name]
4-methoxy-N-[4-(4-methylpiperazin-1-yl)phenyl]-3-nitrobenzamide
4-Methoxy-N-[4-(4-methyl-piperazin-1-yl)-phenyl]-3-nitro-benzamide

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

Density: 1.3±0.1 g/cm3
Boiling Point: 500.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.9±3.0 kJ/mol
Flash Point: 256.2±30.1 °C
Index of Refraction: 1.632
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: 2.10
ACD/LogD (pH 5.5): -0.02
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.68
ACD/LogD (pH 7.4): 1.62
ACD/BCF (pH 7.4): 7.99
ACD/KOC (pH 7.4): 117.64
Polar Surface Area: 91 Å2
Polarizability: 40.6±0.5 10-24cm3
Surface Tension: 56.6±3.0 dyne/cm
Molar Volume: 287.5±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) =  2.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  551.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  236.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.93E-012  (Modified Grain method)
    Subcooled liquid VP: 1.33E-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):  18.28
       log Kow used: 2.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  53.86 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.32E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.848E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.36  (KowWin est)
  Log Kaw used:  -16.268  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.628
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1977
   Biowin2 (Non-Linear Model)     :   0.0138
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5891  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9115  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2880
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.2248
 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):  1.77E-007 Pa (1.33E-009 mm Hg)
  Log Koa (Koawin est  ): 18.628
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  16.9 
       Octanol/air (Koa) model:  1.04E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 189.9460 E-12 cm3/molecule-sec
      Half-Life =     0.056 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.676 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4455
      Log Koc:  3.649 

 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 = 1.118 (BCF = 13.12)
       log Kow used: 2.36 (estimated)

 Volatilization from Water:
    Henry LC:  1.32E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.537E+014  hours   (3.557E+013 days)
    Half-Life from Model Lake : 9.313E+015  hours   (3.88E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               2.76  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.66  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       4.52e-009       1.35         1000       
   Water     14.8            4.32e+003    1000       
   Soil      85.1            8.64e+003    1000       
   Sediment  0.103           3.89e+004    0          
     Persistence Time: 4.17e+003 hr




                    

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