ChemSpider 2D Image | 4-(4-Methyl-1-piperazinyl)-3-nitrobenzoic acid | C12H15N3O4

4-(4-Methyl-1-piperazinyl)-3-nitrobenzoic acid

  • Molecular FormulaC12H15N3O4
  • Average mass265.265 Da
  • Monoisotopic mass265.106262 Da
  • ChemSpider ID2046407

More details:






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

4-(4-Methyl-1-piperazinyl)-3-nitrobenzoesäure [German] [ACD/IUPAC Name]
4-(4-Methyl-1-piperazinyl)-3-nitrobenzoic acid [ACD/IUPAC Name]
Acide 4-(4-méthyl-1-pipérazinyl)-3-nitrobenzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 4-(4-methyl-1-piperazinyl)-3-nitro- [ACD/Index Name]
[137726-00-2]
137726-00-2 [RN]
3-nitro-4-(4-methyl-1-piperazinyl)benzoic acid
4-(4-methylpiperazin-1-yl)-3-nitrobenzoic acid
4-(4-Methyl-piperazin-1-yl)-3-nitro-benzoic acid
4-(4-methylpiperazin-4-ium-1-yl)-3-nitrobenzoate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-465/37270001 [DBID]
EU-0029297 [DBID]
ZINC03883227 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 455.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.3±3.0 kJ/mol
Flash Point: 229.1±28.7 °C
Index of Refraction: 1.608
Molar Refractivity: 68.2±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.61
ACD/LogD (pH 5.5): -0.56
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.78
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 90 Å2
Polarizability: 27.0±0.5 10-24cm3
Surface Tension: 58.3±3.0 dyne/cm
Molar Volume: 197.1±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) =  -0.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  577.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  248.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.77E-015  (Modified Grain method)
    Subcooled liquid VP: 7.49E-013 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):  8.314e+004
       log Kow used: -0.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  31078 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.46E-025  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.167E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.75  (KowWin est)
  Log Kaw used:  -22.651  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.901
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3871
   Biowin2 (Non-Linear Model)     :   0.0575
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1890  (months      )
   Biowin4 (Primary Survey Model) :   2.8953  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2220
   Biowin6 (MITI Non-Linear Model):   0.0565
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3317
 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):  9.99E-011 Pa (7.49E-013 mm Hg)
  Log Koa (Koawin est  ): 21.901
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3E+004 
       Octanol/air (Koa) model:  1.95E+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 = 122.1226 E-12 cm3/molecule-sec
      Half-Life =     0.088 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.051 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    :  178.8
      Log Koc:  2.252 

 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: -0.75 (estimated)

 Volatilization from Water:
    Henry LC:  5.46E-025 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.75E+021  hours   (7.291E+019 days)
    Half-Life from Model Lake : 1.909E+022  hours   (7.954E+020 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       1.26e-011       2.1          1000       
   Water     49.4            1.44e+003    1000       
   Soil      50.5            2.88e+003    1000       
   Sediment  0.0961          1.3e+004     0          
     Persistence Time: 1.17e+003 hr




                    

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