ChemSpider 2D Image | N-[2-(4-Acetyl-1-piperazinyl)phenyl]-2,5-dichlorobenzamide | C19H19Cl2N3O2

N-[2-(4-Acetyl-1-piperazinyl)phenyl]-2,5-dichlorobenzamide

  • Molecular FormulaC19H19Cl2N3O2
  • Average mass392.279 Da
  • Monoisotopic mass391.085419 Da
  • ChemSpider ID4963206

More details:

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

Benzamide, N-[2-(4-acetyl-1-piperazinyl)phenyl]-2,5-dichloro- [ACD/Index Name]
N-[2-(4-Acetyl-1-piperazinyl)phenyl]-2,5-dichlorbenzamid [German] [ACD/IUPAC Name]
N-[2-(4-Acetyl-1-piperazinyl)phenyl]-2,5-dichlorobenzamide [ACD/IUPAC Name]
N-[2-(4-Acétyl-1-pipérazinyl)phényl]-2,5-dichlorobenzamide [French] [ACD/IUPAC Name]
N-[2-(4-acetylpiperazin-1-yl)phenyl]-2,5-dichlorobenzamide
876897-78-8 [RN]
AC1O5O0M
AGN-PC-0LTS93
AKOS000468458
AP-970/43375834
More...

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

BAS 11780976 [DBID]
ZINC04933400 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 521.4±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 79.5±3.0 kJ/mol
    Flash Point: 269.1±30.1 °C
    Index of Refraction: 1.642
    Molar Refractivity: 103.6±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.52
    ACD/LogD (pH 5.5): 3.37
    ACD/BCF (pH 5.5): 214.65
    ACD/KOC (pH 5.5): 1623.29
    ACD/LogD (pH 7.4): 3.37
    ACD/BCF (pH 7.4): 215.11
    ACD/KOC (pH 7.4): 1626.75
    Polar Surface Area: 53 Å2
    Polarizability: 41.1±0.5 10-24cm3
    Surface Tension: 58.2±3.0 dyne/cm
    Molar Volume: 286.8±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) =  3.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  562.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  241.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.18E-012  (Modified Grain method)
    Subcooled liquid VP: 7.04E-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):  3.32
       log Kow used: 3.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.1247 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.24E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.944E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.53  (KowWin est)
  Log Kaw used:  -12.529  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.059
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4110
   Biowin2 (Non-Linear Model)     :   0.0313
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5558  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0739  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1373
   Biowin6 (MITI Non-Linear Model):   0.0015
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.4067
 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):  9.39E-008 Pa (7.04E-010 mm Hg)
  Log Koa (Koawin est  ): 16.059
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  32 
       Octanol/air (Koa) model:  2.81E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 122.9209 E-12 cm3/molecule-sec
      Half-Life =     0.087 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.044 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9110
      Log Koc:  3.960 

 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 = 2.016 (BCF = 103.8)
       log Kow used: 3.53 (estimated)

 Volatilization from Water:
    Henry LC:  7.24E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.602E+011  hours   (6.674E+009 days)
    Half-Life from Model Lake : 1.747E+012  hours   (7.28E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              13.73  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.54  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       2.64e-005       2.09         1000       
   Water     4.74            4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  0.561           3.89e+004    0          
     Persistence Time: 7.62e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement