ChemSpider 2D Image | Methyl 4-(4-methyl-1-piperazinyl)-3-[(3-pyridinylcarbonyl)amino]benzoate | C19H22N4O3

Methyl 4-(4-methyl-1-piperazinyl)-3-[(3-pyridinylcarbonyl)amino]benzoate

  • Molecular FormulaC19H22N4O3
  • Average mass354.403 Da
  • Monoisotopic mass354.169189 Da
  • ChemSpider ID1448843

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

4-(4-Méthyl-1-pipérazinyl)-3-[(3-pyridinylcarbonyl)amino]benzoate de méthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-(4-methyl-1-piperazinyl)-3-[(3-pyridinylcarbonyl)amino]-, methyl ester [ACD/Index Name]
Methyl 4-(4-methyl-1-piperazinyl)-3-[(3-pyridinylcarbonyl)amino]benzoate [ACD/IUPAC Name]
Methyl-4-(4-methyl-1-piperazinyl)-3-[(3-pyridinylcarbonyl)amino]benzoat [German] [ACD/IUPAC Name]
4-(4-Methyl-piperazin-1-yl)-3-[(pyridine-3-carbonyl)-amino]-benzoic acid methyl
4-(4-Methyl-piperazin-1-yl)-3-[(pyridine-3-carbonyl)-amino]-benzoic acid methyl ester
876889-07-5 [RN]
AC1LYEAZ
AGN-PC-0K9VRP
CHEMBL1716504
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 11194171 [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: 470.7±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 73.3±3.0 kJ/mol
    Flash Point: 238.5±28.7 °C
    Index of Refraction: 1.619
    Molar Refractivity: 99.2±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.64
    ACD/LogD (pH 5.5): 0.30
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 4.66
    ACD/LogD (pH 7.4): 1.89
    ACD/BCF (pH 7.4): 13.59
    ACD/KOC (pH 7.4): 183.20
    Polar Surface Area: 75 Å2
    Polarizability: 39.3±0.5 10-24cm3
    Surface Tension: 55.6±3.0 dyne/cm
    Molar Volume: 282.7±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) =  1.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  526.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  225.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.05E-011  (Modified Grain method)
    Subcooled liquid VP: 5.67E-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):  167.7
       log Kow used: 1.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9305.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.75E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.126E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.80  (KowWin est)
  Log Kaw used:  -17.712  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.512
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3981
   Biowin2 (Non-Linear Model)     :   0.2080
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7782  (months      )
   Biowin4 (Primary Survey Model) :   3.1761  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0622
   Biowin6 (MITI Non-Linear Model):   0.0091
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3758
 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):  7.56E-007 Pa (5.67E-009 mm Hg)
  Log Koa (Koawin est  ): 19.512
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.97 
       Octanol/air (Koa) model:  7.98E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 135.1867 E-12 cm3/molecule-sec
      Half-Life =     0.079 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.949 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2543
      Log Koc:  3.405 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  8.929E-003  L/mol-sec
  Kb Half-Life at pH 8:       2.460  years  
  Kb Half-Life at pH 7:      24.598  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.689 (BCF = 4.89)
       log Kow used: 1.80 (estimated)

 Volatilization from Water:
    Henry LC:  4.75E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.32E+016  hours   (9.669E+014 days)
    Half-Life from Model Lake : 2.531E+017  hours   (1.055E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               2.10  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.00  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       8.85e-011       1.9          1000       
   Water     27.7            1.44e+003    1000       
   Soil      72.2            2.88e+003    1000       
   Sediment  0.0886          1.3e+004     0          
     Persistence Time: 1.71e+003 hr

    Click to predict properties on the Chemicalize site


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