ChemSpider 2D Image | Methyl 4-(4-acetyl-1-piperazinyl)-3-[(3-pyridinylcarbonyl)amino]benzoate | C20H22N4O4

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

  • Molecular FormulaC20H22N4O4
  • Average mass382.413 Da
  • Monoisotopic mass382.164093 Da
  • ChemSpider ID2413830

More details:

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

4-(4-Acétyl-1-pipérazinyl)-3-[(3-pyridinylcarbonyl)amino]benzoate de méthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-(4-acetyl-1-piperazinyl)-3-[(3-pyridinylcarbonyl)amino]-, methyl ester [ACD/Index Name]
Methyl 4-(4-acetyl-1-piperazinyl)-3-[(3-pyridinylcarbonyl)amino]benzoate [ACD/IUPAC Name]
Methyl-4-(4-acetyl-1-piperazinyl)-3-[(3-pyridinylcarbonyl)amino]benzoat [German] [ACD/IUPAC Name]
4-(4-Acetyl-piperazin-1-yl)-3-[(pyridine-3-carbonyl)-amino]-benzoic acid methyl
4-(4-Acetyl-piperazin-1-yl)-3-[(pyridine-3-carbonyl)-amino]-benzoic acid methyl ester
765934-62-1 [RN]
METHYL 4-(4-ACETYLPIPERAZIN-1-YL)-3-(PYRIDINE-3-AMIDO)BENZOATE
methyl 4-(4-acetylpiperazin-1-yl)-3-(pyridine-3-carbonylamino)benzoate
methyl 4-(4-acetylpiperazin-1-yl)-3-[(pyridin-3-ylcarbonyl)amino]benzoate

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

BAS 12517703 [DBID]
ZINC04413681 [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: 550.4±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 83.0±3.0 kJ/mol
    Flash Point: 286.7±30.1 °C
    Index of Refraction: 1.623
    Molar Refractivity: 103.7±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 0.77
    ACD/LogD (pH 5.5): 1.56
    ACD/BCF (pH 5.5): 9.05
    ACD/KOC (pH 5.5): 167.76
    ACD/LogD (pH 7.4): 1.57
    ACD/BCF (pH 7.4): 9.17
    ACD/KOC (pH 7.4): 170.03
    Polar Surface Area: 92 Å2
    Polarizability: 41.1±0.5 10-24cm3
    Surface Tension: 59.7±3.0 dyne/cm
    Molar Volume: 294.0±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) =  1.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  579.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  249.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.96E-013  (Modified Grain method)
    Subcooled liquid VP: 2.49E-010 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):  316.8
       log Kow used: 1.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5743.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.11E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.423E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.28  (KowWin est)
  Log Kaw used:  -17.343  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.623
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8001
   Biowin2 (Non-Linear Model)     :   0.9601
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9169  (months      )
   Biowin4 (Primary Survey Model) :   3.6291  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1904
   Biowin6 (MITI Non-Linear Model):   0.0225
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8688
 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):  3.32E-008 Pa (2.49E-010 mm Hg)
  Log Koa (Koawin est  ): 18.623
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  90.4 
       Octanol/air (Koa) model:  1.03E+006 
   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 =  71.0761 E-12 cm3/molecule-sec
      Half-Life =     0.150 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.806 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    :  1594
      Log Koc:  3.203 

 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 = 0.286 (BCF = 1.933)
       log Kow used: 1.28 (estimated)

 Volatilization from Water:
    Henry LC:  1.11E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.031E+016  hours   (4.298E+014 days)
    Half-Life from Model Lake : 1.125E+017  hours   (4.689E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  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       6.59e-009       3.61         1000       
   Water     39              1.44e+003    1000       
   Soil      60.9            2.88e+003    1000       
   Sediment  0.0904          1.3e+004     0          
     Persistence Time: 1.38e+003 hr

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