ChemSpider 2D Image | 4-Amino-5-chloro-2-methoxy-N-(4-piperidinylmethyl)benzamide | C14H20ClN3O2

4-Amino-5-chloro-2-methoxy-N-(4-piperidinylmethyl)benzamide

  • Molecular FormulaC14H20ClN3O2
  • Average mass297.780 Da
  • Monoisotopic mass297.124420 Da
  • ChemSpider ID7993463

More details:

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

220032-26-8 [RN]
4-Amino-5-chlor-2-methoxy-N-(4-piperidinylmethyl)benzamid [German] [ACD/IUPAC Name]
4-Amino-5-chloro-2-methoxy-N-(4-piperidinylmethyl)benzamide [ACD/IUPAC Name]
4-Amino-5-chloro-2-méthoxy-N-(4-pipéridinylméthyl)benzamide [French] [ACD/IUPAC Name]
4-Amino-5-Chloro-2-Methoxy-N-(Piperidin-4-Ylmethyl)Benzamide
Benzamide, 4-amino-5-chloro-2-methoxy-N-(4-piperidinylmethyl)- [ACD/Index Name]
4-Amino-5-chloro-2-methoxy-N-((piperidin-4-yl)methyl)benzamide
4-Amino-5-chloro-2-methoxy-N-(piperidin-4-ylmethyl)benzamide hydrochloride
4-AMINO-5-CHLORO-2-METHOXY-N-[(PIPERIDIN-4-YL)METHYL]BENZAMIDE
4-Amino-N-((4-piperidinyl)methyl)-5-chloro-2-methoxybenzamide
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 452.8±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 71.2±3.0 kJ/mol
    Flash Point: 227.6±28.7 °C
    Index of Refraction: 1.563
    Molar Refractivity: 80.1±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 4
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.56
    ACD/LogD (pH 5.5): -1.56
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -1.20
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 76 Å2
    Polarizability: 31.8±0.5 10-24cm3
    Surface Tension: 46.6±3.0 dyne/cm
    Molar Volume: 246.5±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) =  1.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  484.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  205.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.4E-010  (Modified Grain method)
    Subcooled liquid VP: 6.81E-008 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):  377.5
       log Kow used: 1.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  43981 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.33E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.719E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.79  (KowWin est)
  Log Kaw used:  -15.021  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.811
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6855
   Biowin2 (Non-Linear Model)     :   0.7124
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1117  (months      )
   Biowin4 (Primary Survey Model) :   3.4702  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1875
   Biowin6 (MITI Non-Linear Model):   0.0165
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7416
 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):  9.08E-006 Pa (6.81E-008 mm Hg)
  Log Koa (Koawin est  ): 16.811
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.33 
       Octanol/air (Koa) model:  1.59E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.923 
       Mackay model           :  0.964 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 301.8440 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.514 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.943 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  552.5
      Log Koc:  2.742 

 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 = 0.675 (BCF = 4.732)
       log Kow used: 1.79 (estimated)

 Volatilization from Water:
    Henry LC:  2.33E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.336E+013  hours   (1.807E+012 days)
    Half-Life from Model Lake :  4.73E+014  hours   (1.971E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.09  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       3.48e-009       0.851        1000       
   Water     27.9            1.44e+003    1000       
   Soil      72              2.88e+003    1000       
   Sediment  0.0885          1.3e+004     0          
     Persistence Time: 1.7e+003 hr

    Click to predict properties on the Chemicalize site


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