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

N-[4-(4-Butyryl-1-piperazinyl)-3-chlorophenyl]-1,3-benzodioxole-5-carboxamide

  • Molecular FormulaC22H24ClN3O4
  • Average mass429.897 Da
  • Monoisotopic mass429.145538 Da
  • ChemSpider ID932050

More details:

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

1,3-Benzodioxole-5-carboxamide, N-[3-chloro-4-[4-(1-oxobutyl)-1-piperazinyl]phenyl]- [ACD/Index Name]
N-[4-(4-Butyryl-1-piperazinyl)-3-chlorophenyl]-1,3-benzodioxole-5-carboxamide [ACD/IUPAC Name]
N-[4-(4-Butyryl-1-pipérazinyl)-3-chlorophényl]-1,3-benzodioxole-5-carboxamide [French] [ACD/IUPAC Name]
N-[4-(4-Butyryl-1-piperazinyl)-3-chlorphenyl]-1,3-benzodioxol-5-carboxamid [German] [ACD/IUPAC Name]
N-[4-(4-Butyrylpiperazin-1-yl)-3-chlorophenyl]-1,3-benzodioxole-5-carboxamide
708215-58-1 [RN]
AC1LLYZ7
AGN-PC-0K0F8E
AKOS000443438
Benzo[1,3]dioxole-5-carboxylic acid [4-(4-butyryl-piperazin-1-yl)-3-chloro-phenyl]-amide
More...

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

BAS 08870804 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 575.2±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 86.2±3.0 kJ/mol
    Flash Point: 301.7±30.1 °C
    Index of Refraction: 1.634
    Molar Refractivity: 114.1±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.30
    ACD/LogD (pH 5.5): 3.25
    ACD/BCF (pH 5.5): 173.01
    ACD/KOC (pH 5.5): 1391.53
    ACD/LogD (pH 7.4): 3.25
    ACD/BCF (pH 7.4): 173.19
    ACD/KOC (pH 7.4): 1392.99
    Polar Surface Area: 71 Å2
    Polarizability: 45.2±0.5 10-24cm3
    Surface Tension: 58.7±3.0 dyne/cm
    Molar Volume: 319.0±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) =  1.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  608.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  263.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.07E-013  (Modified Grain method)
    Subcooled liquid VP: 4.36E-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):  51.54
       log Kow used: 1.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  368.84 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 :   5.26E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.174E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.86  (KowWin est)
  Log Kaw used:  -13.667  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.527
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1192
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6620  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1655  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1482
   Biowin6 (MITI Non-Linear Model):   0.0010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.4258
 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):  5.81E-009 Pa (4.36E-011 mm Hg)
  Log Koa (Koawin est  ): 15.527
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  516 
       Octanol/air (Koa) model:  826 
   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 = 305.1102 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.240 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    :  519.8
      Log Koc:  2.716 

 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 = 0.731 (BCF = 5.387)
       log Kow used: 1.86 (estimated)

 Volatilization from Water:
    Henry LC:  5.26E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.308E+012  hours   (9.616E+010 days)
    Half-Life from Model Lake : 2.518E+013  hours   (1.049E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.14  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.04  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       9.89e-005       0.726        1000       
   Water     27.3            4.32e+003    1000       
   Soil      72.6            8.64e+003    1000       
   Sediment  0.0948          3.89e+004    0          
     Persistence Time: 2.66e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement