ChemSpider 2D Image | 4-(2-Ethoxyphenyl)-N-(2-methylphenyl)-1-piperazinecarboxamide | C20H25N3O2

4-(2-Ethoxyphenyl)-N-(2-methylphenyl)-1-piperazinecarboxamide

  • Molecular FormulaC20H25N3O2
  • Average mass339.431 Da
  • Monoisotopic mass339.194672 Da
  • ChemSpider ID3094521

More details:

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

1-Piperazinecarboxamide, 4-(2-ethoxyphenyl)-N-(2-methylphenyl)- [ACD/Index Name]
4-(2-Ethoxyphenyl)-N-(2-methylphenyl)-1-piperazincarboxamid [German] [ACD/IUPAC Name]
4-(2-Ethoxyphenyl)-N-(2-methylphenyl)-1-piperazinecarboxamide [ACD/IUPAC Name]
4-(2-Éthoxyphényl)-N-(2-méthylphényl)-1-pipérazinecarboxamide [French] [ACD/IUPAC Name]
4-(2-ethoxyphenyl)-N-(2-methylphenyl)piperazine-1-carboxamide
4-(2-Ethoxy-phenyl)-piperazine-1-carboxylic acid o-tolylamide
MFCD01479141

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

ZINC06714989 [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: 553.7±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 83.5±3.0 kJ/mol
    Flash Point: 288.7±30.1 °C
    Index of Refraction: 1.610
    Molar Refractivity: 99.9±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.12
    ACD/LogD (pH 5.5): 3.22
    ACD/BCF (pH 5.5): 164.04
    ACD/KOC (pH 5.5): 1337.95
    ACD/LogD (pH 7.4): 3.22
    ACD/BCF (pH 7.4): 164.88
    ACD/KOC (pH 7.4): 1344.74
    Polar Surface Area: 45 Å2
    Polarizability: 39.6±0.5 10-24cm3
    Surface Tension: 51.4±3.0 dyne/cm
    Molar Volume: 288.1±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) =  4.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  491.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  208.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5E-010  (Modified Grain method)
    Subcooled liquid VP: 4.44E-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):  1.787
       log Kow used: 4.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.55525 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics
       Ureas(substituted)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.73E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.250E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.22  (KowWin est)
  Log Kaw used:  -11.630  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.850
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5673
   Biowin2 (Non-Linear Model)     :   0.2299
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0613  (months      )
   Biowin4 (Primary Survey Model) :   3.0786  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0486
   Biowin6 (MITI Non-Linear Model):   0.0159
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7296
 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):  5.92E-006 Pa (4.44E-008 mm Hg)
  Log Koa (Koawin est  ): 15.850
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.507 
       Octanol/air (Koa) model:  1.74E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.948 
       Mackay model           :  0.976 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 217.1613 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.591 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.962 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.835E+004
      Log Koc:  4.264 

 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 = 2.549 (BCF = 354.1)
       log Kow used: 4.22 (estimated)

 Volatilization from Water:
    Henry LC:  5.73E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.883E+010  hours   (7.844E+008 days)
    Half-Life from Model Lake : 2.054E+011  hours   (8.557E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              40.99  percent
    Total biodegradation:        0.41  percent
    Total sludge adsorption:    40.58  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       7.45e-006       1.18         1000       
   Water     8.19            1.44e+003    1000       
   Soil      87.6            2.88e+003    1000       
   Sediment  4.18            1.3e+004     0          
     Persistence Time: 2.98e+003 hr

    Click to predict properties on the Chemicalize site


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