ChemSpider 2D Image | 3,5-Diethoxy-N-[4-(4-methyl-1-piperazinyl)phenyl]benzamide | C22H29N3O3

3,5-Diethoxy-N-[4-(4-methyl-1-piperazinyl)phenyl]benzamide

  • Molecular FormulaC22H29N3O3
  • Average mass383.484 Da
  • Monoisotopic mass383.220886 Da
  • ChemSpider ID1231226

More details:

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

3,5-Diethoxy-N-[4-(4-methyl-1-piperazinyl)phenyl]benzamid [German] [ACD/IUPAC Name]
3,5-Diethoxy-N-[4-(4-methyl-1-piperazinyl)phenyl]benzamide [ACD/IUPAC Name]
3,5-Diéthoxy-N-[4-(4-méthyl-1-pipérazinyl)phényl]benzamide [French] [ACD/IUPAC Name]
Benzamide, 3,5-diethoxy-N-[4-(4-methyl-1-piperazinyl)phenyl]- [ACD/Index Name]
3,5-diethoxy-N-[4-(4-methylpiperazin-1-yl)phenyl]benzamide
3,5-Diethoxy-N-[4-(4-methyl-piperazin-1-yl)-phenyl]-benzamide
578721-71-8 [RN]
AC1LSNM4
AGN-PC-0K5ZP9
AKOS000470429
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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: 493.6±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.1±3.0 kJ/mol
    Flash Point: 252.3±28.7 °C
    Index of Refraction: 1.588
    Molar Refractivity: 111.9±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.35
    ACD/LogD (pH 5.5): 1.08
    ACD/BCF (pH 5.5): 1.25
    ACD/KOC (pH 5.5): 10.74
    ACD/LogD (pH 7.4): 2.71
    ACD/BCF (pH 7.4): 54.41
    ACD/KOC (pH 7.4): 465.93
    Polar Surface Area: 54 Å2
    Polarizability: 44.4±0.5 10-24cm3
    Surface Tension: 46.8±3.0 dyne/cm
    Molar Volume: 332.6±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) =  3.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  542.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  232.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.31E-011  (Modified Grain method)
    Subcooled liquid VP: 2.25E-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):  3.222
       log Kow used: 3.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.5019 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.48E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.052E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.61  (KowWin est)
  Log Kaw used:  -14.847  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.457
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6284
   Biowin2 (Non-Linear Model)     :   0.5757
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6716  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0781  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1552
   Biowin6 (MITI Non-Linear Model):   0.0182
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.8603
 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):  3E-007 Pa (2.25E-009 mm Hg)
  Log Koa (Koawin est  ): 18.457
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  10 
       Octanol/air (Koa) model:  7.03E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 298.9764 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.758 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9163
      Log Koc:  3.962 

 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 = 2.077 (BCF = 119.4)
       log Kow used: 3.61 (estimated)

 Volatilization from Water:
    Henry LC:  3.48E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.295E+013  hours   (1.373E+012 days)
    Half-Life from Model Lake : 3.594E+014  hours   (1.498E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              15.79  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    15.58  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       3.75e-008       0.859        1000       
   Water     4.58            4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  0.677           3.89e+004    0          
     Persistence Time: 7.73e+003 hr

    Click to predict properties on the Chemicalize site


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