ChemSpider 2D Image | 2-Methoxy-N-[4-(4-methyl-1-piperazinyl)phenyl]benzamide | C19H23N3O2

2-Methoxy-N-[4-(4-methyl-1-piperazinyl)phenyl]benzamide

  • Molecular FormulaC19H23N3O2
  • Average mass325.405 Da
  • Monoisotopic mass325.179016 Da
  • ChemSpider ID786666

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

2-Methoxy-N-[4-(4-methyl-1-piperazinyl)phenyl]benzamid [German] [ACD/IUPAC Name]
2-Methoxy-N-[4-(4-methyl-1-piperazinyl)phenyl]benzamide [ACD/IUPAC Name]
2-Méthoxy-N-[4-(4-méthyl-1-pipérazinyl)phényl]benzamide [French] [ACD/IUPAC Name]
Benzamide, 2-methoxy-N-[4-(4-methyl-1-piperazinyl)phenyl]- [ACD/Index Name]
2-methoxy-N-[4-(4-methylpiperazin-1-yl)phenyl]benzamide
2-Methoxy-N-[4-(4-methyl-piperazin-1-yl)-phenyl]-benzamide
573936-43-3 [RN]
AC1LI72E
AGN-PC-0JXSNH
AKOS000476176
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 06858319 [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: 437.3±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 69.4±3.0 kJ/mol
    Flash Point: 218.3±28.7 °C
    Index of Refraction: 1.613
    Molar Refractivity: 96.0±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.93
    ACD/LogD (pH 5.5): 0.01
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 2.90
    ACD/LogD (pH 7.4): 1.65
    ACD/BCF (pH 7.4): 8.53
    ACD/KOC (pH 7.4): 125.27
    Polar Surface Area: 45 Å2
    Polarizability: 38.1±0.5 10-24cm3
    Surface Tension: 49.6±3.0 dyne/cm
    Molar Volume: 275.6±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) =  2.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  495.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.74E-010  (Modified Grain method)
    Subcooled liquid VP: 3.5E-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):  58.55
       log Kow used: 2.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  117.66 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.34E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.735E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.54  (KowWin est)
  Log Kaw used:  -13.865  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.405
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5242
   Biowin2 (Non-Linear Model)     :   0.2463
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8581  (months      )
   Biowin4 (Primary Survey Model) :   3.0848  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0417
   Biowin6 (MITI Non-Linear Model):   0.0122
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.1061
 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):  4.67E-006 Pa (3.5E-008 mm Hg)
  Log Koa (Koawin est  ): 16.405
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.643 
       Octanol/air (Koa) model:  6.24E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.959 
       Mackay model           :  0.981 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 207.0989 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.620 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.97 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3863
      Log Koc:  3.587 

 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 = 1.258 (BCF = 18.12)
       log Kow used: 2.54 (estimated)

 Volatilization from Water:
    Henry LC:  3.34E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.162E+012  hours   (1.318E+011 days)
    Half-Life from Model Lake :  3.45E+013  hours   (1.437E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               3.21  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.11  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       6.86e-008       1.24         1000       
   Water     14.2            1.44e+003    1000       
   Soil      85.7            2.88e+003    1000       
   Sediment  0.131           1.3e+004     0          
     Persistence Time: 2.4e+003 hr

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