ChemSpider 2D Image | N-[2-(4-Chlorophenyl)-2-(4-methyl-1-piperazinyl)ethyl]-3,5-dimethyl-1-benzofuran-2-carboxamide | C24H28ClN3O2

N-[2-(4-Chlorophenyl)-2-(4-methyl-1-piperazinyl)ethyl]-3,5-dimethyl-1-benzofuran-2-carboxamide

  • Molecular FormulaC24H28ClN3O2
  • Average mass425.951 Da
  • Monoisotopic mass425.187012 Da
  • ChemSpider ID12261790

More details:

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

2-Benzofurancarboxamide, N-[2-(4-chlorophenyl)-2-(4-methyl-1-piperazinyl)ethyl]-3,5-dimethyl- [ACD/Index Name]
N-[2-(4-Chlorophenyl)-2-(4-methyl-1-piperazinyl)ethyl]-3,5-dimethyl-1-benzofuran-2-carboxamide [ACD/IUPAC Name]
N-[2-(4-Chlorophényl)-2-(4-méthyl-1-pipérazinyl)éthyl]-3,5-diméthyl-1-benzofurane-2-carboxamide [French] [ACD/IUPAC Name]
N-[2-(4-Chlorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-3,5-dimethyl-1-benzofuran-2-carboxamide
N-[2-(4-Chlorphenyl)-2-(4-methyl-1-piperazinyl)ethyl]-3,5-dimethyl-1-benzofuran-2-carboxamid [German] [ACD/IUPAC Name]
(3,5-dimethylbenzo[d]furan-2-yl)-N-[2-(4-chlorophenyl)-2-(4-methylpiperazinyl)ethyl]carboxamide
898513-70-7 [RN]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 599.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.2±3.0 kJ/mol
Flash Point: 316.2±30.1 °C
Index of Refraction: 1.613
Molar Refractivity: 122.0±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.61
ACD/LogD (pH 5.5): 2.17
ACD/BCF (pH 5.5): 8.84
ACD/KOC (pH 5.5): 45.29
ACD/LogD (pH 7.4): 3.80
ACD/BCF (pH 7.4): 369.77
ACD/KOC (pH 7.4): 1895.37
Polar Surface Area: 49 Å2
Polarizability: 48.4±0.5 10-24cm3
Surface Tension: 48.9±3.0 dyne/cm
Molar Volume: 350.3±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) =  4.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  581.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  250.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.13E-013  (Modified Grain method)
    Subcooled liquid VP: 2.3E-010 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):  0.5942
       log Kow used: 4.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  34.983 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.59E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.669E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.16  (KowWin est)
  Log Kaw used:  -15.570  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.730
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2713
   Biowin2 (Non-Linear Model)     :   0.0035
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3377  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5602  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3325
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -4.1959
 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):  3.07E-008 Pa (2.3E-010 mm Hg)
  Log Koa (Koawin est  ): 19.730
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  97.8 
       Octanol/air (Koa) model:  1.32E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 284.3180 E-12 cm3/molecule-sec
      Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.086 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.662E+006
      Log Koc:  6.221 

 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 = 2.501 (BCF = 317.1)
       log Kow used: 4.16 (estimated)

 Volatilization from Water:
    Henry LC:  6.59E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.834E+014  hours   (7.64E+012 days)
    Half-Life from Model Lake :     2E+015  hours   (8.335E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              37.86  percent
    Total biodegradation:        0.38  percent
    Total sludge adsorption:    37.48  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       7.11e-008       0.903        1000       
   Water     3.9             4.32e+003    1000       
   Soil      93.6            8.64e+003    1000       
   Sediment  2.54            3.89e+004    0          
     Persistence Time: 8.25e+003 hr

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