ChemSpider 2D Image | N-[4-(4-Ethyl-1-piperazinyl)phenyl]-2,4-dimethylbenzamide | C21H27N3O

N-[4-(4-Ethyl-1-piperazinyl)phenyl]-2,4-dimethylbenzamide

  • Molecular FormulaC21H27N3O
  • Average mass337.459 Da
  • Monoisotopic mass337.215424 Da
  • ChemSpider ID927974

More details:

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

Benzamide, N-[4-(4-ethyl-1-piperazinyl)phenyl]-2,4-dimethyl- [ACD/Index Name]
N-[4-(4-Ethyl-1-piperazinyl)phenyl]-2,4-dimethylbenzamid [German] [ACD/IUPAC Name]
N-[4-(4-Ethyl-1-piperazinyl)phenyl]-2,4-dimethylbenzamide [ACD/IUPAC Name]
N-[4-(4-Éthyl-1-pipérazinyl)phényl]-2,4-diméthylbenzamide [French] [ACD/IUPAC Name]
674366-67-7 [RN]
N-[4-(4-ethylpiperazin-1-yl)phenyl]-2,4-dimethylbenzamide
N-[4-(4-Ethyl-piperazin-1-yl)-phenyl]-2,4-dimethyl-benzamide

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

BAS 07125568 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point: 449.6±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 70.8±3.0 kJ/mol
    Flash Point: 225.7±28.7 °C
    Index of Refraction: 1.602
    Molar Refractivity: 103.6±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.65
    ACD/LogD (pH 5.5): 1.81
    ACD/BCF (pH 5.5): 4.55
    ACD/KOC (pH 5.5): 27.55
    ACD/LogD (pH 7.4): 3.44
    ACD/BCF (pH 7.4): 195.54
    ACD/KOC (pH 7.4): 1182.51
    Polar Surface Area: 36 Å2
    Polarizability: 41.1±0.5 10-24cm3
    Surface Tension: 46.8±3.0 dyne/cm
    Molar Volume: 301.8±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) =  4.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  506.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  215.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.69E-010  (Modified Grain method)
    Subcooled liquid VP: 1.83E-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):  2.573
       log Kow used: 4.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.6998 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.12E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.917E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.05  (KowWin est)
  Log Kaw used:  -12.428  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.478
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4959
   Biowin2 (Non-Linear Model)     :   0.0844
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7399  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8532  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0657
   Biowin6 (MITI Non-Linear Model):   0.0057
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.8267
 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):  2.44E-006 Pa (1.83E-008 mm Hg)
  Log Koa (Koawin est  ): 16.478
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.23 
       Octanol/air (Koa) model:  7.38E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.978 
       Mackay model           :  0.99 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 206.6409 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.621 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.984 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.751E+004
      Log Koc:  4.439 

 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 = 2.417 (BCF = 261.2)
       log Kow used: 4.05 (estimated)

 Volatilization from Water:
    Henry LC:  9.12E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.179E+011  hours   (4.914E+009 days)
    Half-Life from Model Lake : 1.287E+012  hours   (5.361E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              32.40  percent
    Total biodegradation:        0.34  percent
    Total sludge adsorption:    32.06  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       1.07e-006       1.24         1000       
   Water     4               4.32e+003    1000       
   Soil      94              8.64e+003    1000       
   Sediment  1.96            3.89e+004    0          
     Persistence Time: 8.16e+003 hr

    Click to predict properties on the Chemicalize site


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