ChemSpider 2D Image | N-[3-Chloro-2-(4-ethyl-1-piperazinyl)phenyl]-4-ethoxybenzamide | C21H26ClN3O2

N-[3-Chloro-2-(4-ethyl-1-piperazinyl)phenyl]-4-ethoxybenzamide

  • Molecular FormulaC21H26ClN3O2
  • Average mass387.903 Da
  • Monoisotopic mass387.171356 Da
  • ChemSpider ID849403

More details:

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

Benzamide, N-[3-chloro-2-(4-ethyl-1-piperazinyl)phenyl]-4-ethoxy- [ACD/Index Name]
N-[3-Chlor-2-(4-ethyl-1-piperazinyl)phenyl]-4-ethoxybenzamid [German] [ACD/IUPAC Name]
N-[3-Chloro-2-(4-ethyl-1-piperazinyl)phenyl]-4-ethoxybenzamide [ACD/IUPAC Name]
N-[3-Chloro-2-(4-éthyl-1-pipérazinyl)phényl]-4-éthoxybenzamide [French] [ACD/IUPAC Name]
724449-69-8 [RN]
AC1LJTWD
AGN-PC-0JYWE2
AKOS000474479
MCULE-6580085023
MolPort-002-846-873
More...

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

AP-970/42897165 [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: 465.0±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 72.7±3.0 kJ/mol
    Flash Point: 235.0±28.7 °C
    Index of Refraction: 1.601
    Molar Refractivity: 110.1±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.88
    ACD/LogD (pH 5.5): 2.72
    ACD/BCF (pH 5.5): 25.12
    ACD/KOC (pH 5.5): 105.56
    ACD/LogD (pH 7.4): 4.28
    ACD/BCF (pH 7.4): 901.14
    ACD/KOC (pH 7.4): 3786.75
    Polar Surface Area: 45 Å2
    Polarizability: 43.7±0.5 10-24cm3
    Surface Tension: 48.4±3.0 dyne/cm
    Molar Volume: 321.7±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) =  4.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  537.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  230.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.87E-011  (Modified Grain method)
    Subcooled liquid VP: 3.01E-009 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):  0.5539
       log Kow used: 4.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.4043 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.36E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.723E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.47  (KowWin est)
  Log Kaw used:  -13.749  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.219
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3120
   Biowin2 (Non-Linear Model)     :   0.0176
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5134  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8293  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0474
   Biowin6 (MITI Non-Linear Model):   0.0034
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.3610
 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):  4.01E-007 Pa (3.01E-009 mm Hg)
  Log Koa (Koawin est  ): 18.219
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.48 
       Octanol/air (Koa) model:  4.06E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 165.7500 E-12 cm3/molecule-sec
      Half-Life =     0.065 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.774 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.276E+004
      Log Koc:  4.357 

 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 = 2.742 (BCF = 551.9)
       log Kow used: 4.47 (estimated)

 Volatilization from Water:
    Henry LC:  4.36E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.645E+012  hours   (1.102E+011 days)
    Half-Life from Model Lake : 2.885E+013  hours   (1.202E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              54.44  percent
    Total biodegradation:        0.51  percent
    Total sludge adsorption:    53.93  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       3.14e-007       1.55         1000       
   Water     3.61            4.32e+003    1000       
   Soil      91.3            8.64e+003    1000       
   Sediment  5.1             3.89e+004    0          
     Persistence Time: 8.55e+003 hr

    Click to predict properties on the Chemicalize site


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