ChemSpider 2D Image | 2,3,4-Trimethoxy-N-{2-[(2-methyl-1-piperidinyl)carbonyl]phenyl}benzamide | C23H28N2O5

2,3,4-Trimethoxy-N-{2-[(2-methyl-1-piperidinyl)carbonyl]phenyl}benzamide

  • Molecular FormulaC23H28N2O5
  • Average mass412.479 Da
  • Monoisotopic mass412.199829 Da
  • ChemSpider ID4163098

More details:






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

2,3,4-Trimethoxy-N-{2-[(2-methyl-1-piperidinyl)carbonyl]phenyl}benzamid [German] [ACD/IUPAC Name]
2,3,4-Trimethoxy-N-{2-[(2-methyl-1-piperidinyl)carbonyl]phenyl}benzamide [ACD/IUPAC Name]
2,3,4-Triméthoxy-N-{2-[(2-méthyl-1-pipéridinyl)carbonyl]phényl}benzamide [French] [ACD/IUPAC Name]
2,3,4-trimethoxy-N-{2-[(2-methylpiperidin-1-yl)carbonyl]phenyl}benzamide
Benzamide, 2,3,4-trimethoxy-N-[2-[(2-methyl-1-piperidinyl)carbonyl]phenyl]- [ACD/Index Name]
2,3,4-TRIMETHOXY-N-[2-(2-METHYLPIPERIDINE-1-CARBONYL)PHENYL]BENZAMIDE
345992-87-2 [RN]
MFCD01995747
N-{2-[(2-methylpiperidyl)carbonyl]phenyl}(2,3,4-trimethoxyphenyl)carboxamide

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 537.3±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.4±3.0 kJ/mol
    Flash Point: 278.8±30.1 °C
    Index of Refraction: 1.584
    Molar Refractivity: 115.6±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.09
    ACD/LogD (pH 5.5): 3.08
    ACD/BCF (pH 5.5): 129.66
    ACD/KOC (pH 5.5): 1132.28
    ACD/LogD (pH 7.4): 3.08
    ACD/BCF (pH 7.4): 129.66
    ACD/KOC (pH 7.4): 1132.27
    Polar Surface Area: 77 Å2
    Polarizability: 45.8±0.5 10-24cm3
    Surface Tension: 47.2±3.0 dyne/cm
    Molar Volume: 345.4±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) =  3.34
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  590.50  (Adapted Stein & Brown method)
        Melting Pt (deg C):  254.87  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  4.07E-013  (Modified Grain method)
        Subcooled liquid VP: 1.3E-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):  3.569
           log Kow used: 3.34 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.52077 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.09E-015  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  6.189E-014 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.34  (KowWin est)
      Log Kaw used:  -13.351  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  16.691
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.3672
       Biowin2 (Non-Linear Model)     :   0.9999
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.0048  (months      )
       Biowin4 (Primary Survey Model) :   3.8948  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.4662
       Biowin6 (MITI Non-Linear Model):   0.1164
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.0971
     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):  1.73E-008 Pa (1.3E-010 mm Hg)
      Log Koa (Koawin est  ): 16.691
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  173 
           Octanol/air (Koa) model:  1.21E+004 
       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 = 234.7156 E-12 cm3/molecule-sec
          Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.547 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    :  4240
          Log Koc:  3.627 
    
     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 = 1.875 (BCF = 75)
           log Kow used: 3.34 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.09E-015 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.091E+012  hours   (4.546E+010 days)
        Half-Life from Model Lake :  1.19E+013  hours   (4.959E+011 days)
    
     Removal In Wastewater Treatment:
        Total removal:               9.87  percent
        Total biodegradation:        0.16  percent
        Total sludge adsorption:     9.72  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       6.26e-005       1.09         1000       
       Water     9.55            1.44e+003    1000       
       Soil      89.9            2.88e+003    1000       
       Sediment  0.549           1.3e+004     0          
         Persistence Time: 2.79e+003 hr
    
    
    
    
                        

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