ChemSpider 2D Image | N-{3-Chloro-4-[4-(2-furoyl)-1-piperazinyl]phenyl}-2,4-dimethylbenzamide | C24H24ClN3O3

N-{3-Chloro-4-[4-(2-furoyl)-1-piperazinyl]phenyl}-2,4-dimethylbenzamide

  • Molecular FormulaC24H24ClN3O3
  • Average mass437.919 Da
  • Monoisotopic mass437.150604 Da
  • ChemSpider ID1164972

More details:

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

Benzamide, N-[3-chloro-4-[4-(2-furanylcarbonyl)-1-piperazinyl]phenyl]-2,4-dimethyl- [ACD/Index Name]
N-{3-Chlor-4-[4-(2-furoyl)-1-piperazinyl]phenyl}-2,4-dimethylbenzamid [German] [ACD/IUPAC Name]
N-{3-Chloro-4-[4-(2-furoyl)-1-piperazinyl]phenyl}-2,4-dimethylbenzamide [ACD/IUPAC Name]
N-{3-Chloro-4-[4-(2-furoyl)-1-pipérazinyl]phényl}-2,4-diméthylbenzamide [French] [ACD/IUPAC Name]
N-{3-Chloro-4-[4-(2-furoyl)piperazin-1-yl]phenyl}-2,4-dimethylbenzamide
674813-20-8 [RN]
AC1LRHSW
AGN-PC-0K4OK5
AKOS000462693
AN-153/42445166
More...

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 572.9±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 85.9±3.0 kJ/mol
    Flash Point: 300.3±30.1 °C
    Index of Refraction: 1.640
    Molar Refractivity: 121.1±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.43
    ACD/LogD (pH 5.5): 4.47
    ACD/BCF (pH 5.5): 1477.61
    ACD/KOC (pH 5.5): 6461.90
    ACD/LogD (pH 7.4): 4.47
    ACD/BCF (pH 7.4): 1477.74
    ACD/KOC (pH 7.4): 6462.42
    Polar Surface Area: 66 Å2
    Polarizability: 48.0±0.5 10-24cm3
    Surface Tension: 56.4±3.0 dyne/cm
    Molar Volume: 335.9±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) =  4.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  619.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  268.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.95E-014  (Modified Grain method)
    Subcooled liquid VP: 2.33E-011 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):  0.6637
       log Kow used: 4.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.13497 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.35E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.298E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.01  (KowWin est)
  Log Kaw used:  -13.017  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.027
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6810
   Biowin2 (Non-Linear Model)     :   0.2867
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5119  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0364  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1803
   Biowin6 (MITI Non-Linear Model):   0.0012
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.8593
 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):  3.11E-009 Pa (2.33E-011 mm Hg)
  Log Koa (Koawin est  ): 17.027
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  966 
       Octanol/air (Koa) model:  2.61E+004 
   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 = 117.4777 E-12 cm3/molecule-sec
      Half-Life =     0.091 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.093 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  7.622E+004
      Log Koc:  4.882 

 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 = 2.390 (BCF = 245.6)
       log Kow used: 4.01 (estimated)

 Volatilization from Water:
    Henry LC:  2.35E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.214E+011  hours   (2.172E+010 days)
    Half-Life from Model Lake : 5.688E+012  hours   (2.37E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              30.52  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    30.20  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       0.000278        2.19         1000       
   Water     4.07            4.32e+003    1000       
   Soil      94.1            8.64e+003    1000       
   Sediment  1.79            3.89e+004    0          
     Persistence Time: 8.04e+003 hr

    Click to predict properties on the Chemicalize site


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