ChemSpider 2D Image | N-[5-Chloro-2-(4-isobutyryl-1-piperazinyl)phenyl]-1,3-benzodioxole-5-carboxamide | C22H24ClN3O4

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

  • Molecular FormulaC22H24ClN3O4
  • Average mass429.897 Da
  • Monoisotopic mass429.145538 Da
  • ChemSpider ID12827102

More details:

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

1,3-Benzodioxole-5-carboxamide, N-[5-chloro-2-[4-(2-methyl-1-oxopropyl)-1-piperazinyl]phenyl]- [ACD/Index Name]
N-[5-Chlor-2-(4-isobutyryl-1-piperazinyl)phenyl]-1,3-benzodioxol-5-carboxamid [German] [ACD/IUPAC Name]
N-[5-Chloro-2-(4-isobutyryl-1-piperazinyl)phenyl]-1,3-benzodioxole-5-carboxamide [ACD/IUPAC Name]
N-[5-Chloro-2-(4-isobutyryl-1-pipérazinyl)phényl]-1,3-benzodioxole-5-carboxamide [French] [ACD/IUPAC Name]
N-[5-Chloro-2-(4-isobutyrylpiperazin-1-yl)phenyl]-1,3-benzodioxole-5-carboxamide
N-{5-chloro-2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl}-1,3-benzodioxole-5-carboxamide
895345-38-7 [RN]
Benzo[1,3]dioxole-5-carboxylic acid [5-chloro-2-(4-isobutyryl-piperazin-1-yl)-phenyl]-amide
N-[5-chloro-2-[4-(2-methylpropanoyl)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: 1.3±0.1 g/cm3
    Boiling Point: 567.0±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 85.1±3.0 kJ/mol
    Flash Point: 296.7±30.1 °C
    Index of Refraction: 1.633
    Molar Refractivity: 114.1±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.89
    ACD/LogD (pH 5.5): 2.97
    ACD/BCF (pH 5.5): 106.18
    ACD/KOC (pH 5.5): 981.32
    ACD/LogD (pH 7.4): 2.97
    ACD/BCF (pH 7.4): 106.23
    ACD/KOC (pH 7.4): 981.74
    Polar Surface Area: 71 Å2
    Polarizability: 45.2±0.5 10-24cm3
    Surface Tension: 57.8±3.0 dyne/cm
    Molar Volume: 319.4±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) =  3.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  606.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  262.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.29E-013  (Modified Grain method)
    Subcooled liquid VP: 5.09E-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):  1.02
       log Kow used: 3.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.44258 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.00E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.154E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.85  (KowWin est)
  Log Kaw used:  -15.087  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.937
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8393
   Biowin2 (Non-Linear Model)     :   0.9272
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5631  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3392  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0963
   Biowin6 (MITI Non-Linear Model):   0.0092
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.9184
 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):  6.79E-009 Pa (5.09E-011 mm Hg)
  Log Koa (Koawin est  ): 18.937
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  442 
       Octanol/air (Koa) model:  2.12E+006 
   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 =  89.8327 E-12 cm3/molecule-sec
      Half-Life =     0.119 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.429 Hrs
   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    :  5234
      Log Koc:  3.719 

 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 = 2.267 (BCF = 185.1)
       log Kow used: 3.85 (estimated)

 Volatilization from Water:
    Henry LC:  2E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  6.07E+013  hours   (2.529E+012 days)
    Half-Life from Model Lake : 6.622E+014  hours   (2.759E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              23.72  percent
    Total biodegradation:        0.27  percent
    Total sludge adsorption:    23.45  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       1.08e-006       2.86         1000       
   Water     4.22            4.32e+003    1000       
   Soil      94.6            8.64e+003    1000       
   Sediment  1.21            3.89e+004    0          
     Persistence Time: 7.98e+003 hr

    Click to predict properties on the Chemicalize site


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