ChemSpider 2D Image | N-{3-Chloro-4-[4-(2-methylbenzoyl)-1-piperazinyl]phenyl}-1,3-benzodioxole-5-carboxamide | C26H24ClN3O4

N-{3-Chloro-4-[4-(2-methylbenzoyl)-1-piperazinyl]phenyl}-1,3-benzodioxole-5-carboxamide

  • Molecular FormulaC26H24ClN3O4
  • Average mass477.940 Da
  • Monoisotopic mass477.145538 Da
  • ChemSpider ID1561854

More details:

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

1,3-Benzodioxole-5-carboxamide, N-[3-chloro-4-[4-(2-methylbenzoyl)-1-piperazinyl]phenyl]- [ACD/Index Name]
N-{3-Chlor-4-[4-(2-methylbenzoyl)-1-piperazinyl]phenyl}-1,3-benzodioxol-5-carboxamid [German] [ACD/IUPAC Name]
N-{3-Chloro-4-[4-(2-methylbenzoyl)-1-piperazinyl]phenyl}-1,3-benzodioxole-5-carboxamide [ACD/IUPAC Name]
N-{3-Chloro-4-[4-(2-méthylbenzoyl)-1-pipérazinyl]phényl}-1,3-benzodioxole-5-carboxamide [French] [ACD/IUPAC Name]
N-{3-Chloro-4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl}-1,3-benzodioxole-5-carboxamide
2H-benzo[3,4-d]1,3-dioxolan-5-yl-N-(3-chloro-4-{4-[(2-methylphenyl)carbonyl]piperazinyl}phenyl)carboxamide
761418-38-6 [RN]
Benzo[1,3]dioxole-5-carboxylic acid {3-chloro-4-[4-(2-methyl-benzoyl)-piperazin-1-yl]-phenyl}-amide
N-(3-chloro-4-{4-[(2-methylphenyl)carbonyl]piperazin-1-yl}phenyl)-1,3-benzodioxole-5-carboxamide
N-[3-chloro-4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]-1,3-benzodioxole-5-carboxamide

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 628.6±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 93.0±3.0 kJ/mol
    Flash Point: 333.9±31.5 °C
    Index of Refraction: 1.671
    Molar Refractivity: 130.1±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.40
    ACD/LogD (pH 5.5): 3.25
    ACD/BCF (pH 5.5): 173.80
    ACD/KOC (pH 5.5): 1396.23
    ACD/LogD (pH 7.4): 3.25
    ACD/BCF (pH 7.4): 173.89
    ACD/KOC (pH 7.4): 1397.02
    Polar Surface Area: 71 Å2
    Polarizability: 51.6±0.5 10-24cm3
    Surface Tension: 61.5±3.0 dyne/cm
    Molar Volume: 348.1±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) =  2.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  669.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  291.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.16E-015  (Modified Grain method)
    Subcooled liquid VP: 1.07E-012 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):  5.541
       log Kow used: 2.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.1466 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ethers
       Acrylamides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.52E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.317E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.64  (KowWin est)
  Log Kaw used:  -14.574  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.214
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0874
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4810  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0277  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3160
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -4.1517
 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):  1.43E-010 Pa (1.07E-012 mm Hg)
  Log Koa (Koawin est  ): 17.214
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.1E+004 
       Octanol/air (Koa) model:  4.02E+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 = 305.2149 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.232 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.185000 E-17 cm3/molecule-sec
      Half-Life =     0.221 Days (at 7E11 mol/cm3)
      Half-Life =      5.305 Hrs
   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    :  2298
      Log Koc:  3.361 

 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 = 1.331 (BCF = 21.42)
       log Kow used: 2.64 (estimated)

 Volatilization from Water:
    Henry LC:  6.52E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.963E+013  hours   (8.18E+011 days)
    Half-Life from Model Lake : 2.142E+014  hours   (8.923E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               3.56  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.46  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       0.000294        0.726        1000       
   Water     10.3            4.32e+003    1000       
   Soil      89.6            8.64e+003    1000       
   Sediment  0.124           3.89e+004    0          
     Persistence Time: 5.14e+003 hr

    Click to predict properties on the Chemicalize site


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