ChemSpider 2D Image | Methyl 3-amino-4-(4-benzyl-1-piperazinyl)benzoate | C19H23N3O2

Methyl 3-amino-4-(4-benzyl-1-piperazinyl)benzoate

  • Molecular FormulaC19H23N3O2
  • Average mass325.405 Da
  • Monoisotopic mass325.179016 Da
  • ChemSpider ID2268695

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

3-Amino-4-(4-benzyl-1-pipérazinyl)benzoate de méthyle [French] [ACD/IUPAC Name]
Benzoic acid, 3-amino-4-[4-(phenylmethyl)-1-piperazinyl]-, methyl ester [ACD/Index Name]
Methyl 3-amino-4-(4-benzyl-1-piperazinyl)benzoate [ACD/IUPAC Name]
Methyl-3-amino-4-(4-benzyl-1-piperazinyl)benzoat [German] [ACD/IUPAC Name]
3-Amino-4-(4-benzyl-piperazin-1-yl)-benzoic acid methyl ester
792946-68-0 [RN]
AC1MH632
AGN-PC-0KNMZA
BB_SC-2488
BBL002655
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 12229872 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 505.9±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.6±3.0 kJ/mol
    Flash Point: 259.8±30.1 °C
    Index of Refraction: 1.619
    Molar Refractivity: 95.2±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.10
    ACD/LogD (pH 5.5): 1.26
    ACD/BCF (pH 5.5): 2.97
    ACD/KOC (pH 5.5): 37.75
    ACD/LogD (pH 7.4): 2.28
    ACD/BCF (pH 7.4): 31.04
    ACD/KOC (pH 7.4): 394.37
    Polar Surface Area: 59 Å2
    Polarizability: 37.7±0.5 10-24cm3
    Surface Tension: 53.3±3.0 dyne/cm
    Molar Volume: 271.2±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) =  2.78
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  456.27  (Adapted Stein & Brown method)
        Melting Pt (deg C):  192.17  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  6.04E-009  (Modified Grain method)
        Subcooled liquid VP: 3.43E-007 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):  376.8
           log Kow used: 2.78 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  177.48 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aliphatic Amines
           Aromatic Amines
           Esters
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   4.57E-015  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  6.863E-012 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.78  (KowWin est)
      Log Kaw used:  -12.729  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  15.509
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.2506
       Biowin2 (Non-Linear Model)     :   0.1104
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.9977  (months      )
       Biowin4 (Primary Survey Model) :   2.9277  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.1502
       Biowin6 (MITI Non-Linear Model):   0.0040
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -2.5318
     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):  4.57E-005 Pa (3.43E-007 mm Hg)
      Log Koa (Koawin est  ): 15.509
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.0656 
           Octanol/air (Koa) model:  793 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.703 
           Mackay model           :  0.84 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 199.6250 E-12 cm3/molecule-sec
          Half-Life =     0.054 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.643 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.772 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  1.322E+004
          Log Koc:  4.121 
    
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
      Total Kb for pH > 8 at 25 deg C :  3.082E-003  L/mol-sec
      Kb Half-Life at pH 8:       7.127  years  
      Kb Half-Life at pH 7:      71.268  years  
    
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 1.438 (BCF = 27.42)
           log Kow used: 2.78 (estimated)
    
     Volatilization from Water:
        Henry LC:  4.57E-015 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 2.311E+011  hours   (9.629E+009 days)
        Half-Life from Model Lake : 2.521E+012  hours   (1.05E+011 days)
    
     Removal In Wastewater Treatment:
        Total removal:               4.20  percent
        Total biodegradation:        0.11  percent
        Total sludge adsorption:     4.09  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       1.05e-007       1.29         1000       
       Water     12              1.44e+003    1000       
       Soil      87.8            2.88e+003    1000       
       Sediment  0.182           1.3e+004     0          
         Persistence Time: 2.57e+003 hr
    
    
    
    
                        

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