ChemSpider 2D Image | Methyl 3-[(2,6-dimethoxybenzoyl)amino]-4-(4-methyl-1-piperidinyl)benzoate | C23H28N2O5

Methyl 3-[(2,6-dimethoxybenzoyl)amino]-4-(4-methyl-1-piperidinyl)benzoate

  • Molecular FormulaC23H28N2O5
  • Average mass412.479 Da
  • Monoisotopic mass412.199829 Da
  • ChemSpider ID6332736

More details:






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

3-[(2,6-Diméthoxybenzoyl)amino]-4-(4-méthyl-1-pipéridinyl)benzoate de méthyle [French] [ACD/IUPAC Name]
Benzoic acid, 3-[(2,6-dimethoxybenzoyl)amino]-4-(4-methyl-1-piperidinyl)-, methyl ester [ACD/Index Name]
Methyl 3-[(2,6-dimethoxybenzoyl)amino]-4-(4-methyl-1-piperidinyl)benzoate [ACD/IUPAC Name]
Methyl 3-[(2,6-dimethoxybenzoyl)amino]-4-(4-methylpiperidin-1-yl)benzoate
Methyl-3-[(2,6-dimethoxybenzoyl)amino]-4-(4-methyl-1-piperidinyl)benzoat [German] [ACD/IUPAC Name]
893777-49-6 [RN]
methyl 3-(2,6-dimethoxybenzamido)-4-(4-methylpiperidin-1-yl)benzoate
methyl 3-[(2,6-dimethoxyphenyl)carbonylamino]-4-(4-methylpiperidyl)benzoate
methyl 3-{[(2,6-dimethoxyphenyl)carbonyl]amino}-4-(4-methylpiperidin-1-yl)benzoate
MFCD08142703

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

ZINC06659420 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 524.6±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 79.8±3.0 kJ/mol
    Flash Point: 271.0±30.1 °C
    Index of Refraction: 1.581
    Molar Refractivity: 115.5±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.54
    ACD/LogD (pH 5.5): 3.92
    ACD/BCF (pH 5.5): 558.33
    ACD/KOC (pH 5.5): 3190.47
    ACD/LogD (pH 7.4): 3.93
    ACD/BCF (pH 7.4): 576.35
    ACD/KOC (pH 7.4): 3293.46
    Polar Surface Area: 77 Å2
    Polarizability: 45.8±0.5 10-24cm3
    Surface Tension: 46.7±3.0 dyne/cm
    Molar Volume: 346.5±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) =  5.35
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  563.52  (Adapted Stein & Brown method)
        Melting Pt (deg C):  242.27  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  2.9E-012  (Modified Grain method)
        Subcooled liquid VP: 6.53E-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):  0.06935
           log Kow used: 5.35 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.042231 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Esters
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   6.00E-016  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  2.270E-011 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  5.35  (KowWin est)
      Log Kaw used:  -13.610  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  18.960
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.9941
       Biowin2 (Non-Linear Model)     :   0.9980
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.0026  (months      )
       Biowin4 (Primary Survey Model) :   3.5532  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.4033
       Biowin6 (MITI Non-Linear Model):   0.0673
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.6102
     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):  8.71E-008 Pa (6.53E-010 mm Hg)
      Log Koa (Koawin est  ): 18.960
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  34.5 
           Octanol/air (Koa) model:  2.24E+006 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.999 
           Mackay model           :  1 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 229.1732 E-12 cm3/molecule-sec
          Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.560 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    :  3166
          Log Koc:  3.501 
    
     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 = 3.418 (BCF = 2619)
           log Kow used: 5.35 (estimated)
    
     Volatilization from Water:
        Henry LC:  6E-016 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.982E+012  hours   (8.258E+010 days)
        Half-Life from Model Lake : 2.162E+013  hours   (9.008E+011 days)
    
     Removal In Wastewater Treatment:
        Total removal:              86.07  percent
        Total biodegradation:        0.73  percent
        Total sludge adsorption:    85.34  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       4.49e-006       1.12         1000       
       Water     4.69            1.44e+003    1000       
       Soil      65.4            2.88e+003    1000       
       Sediment  29.9            1.3e+004     0          
         Persistence Time: 4.02e+003 hr
    
    
    
    
                        

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