ChemSpider 2D Image | 4-(4-Acetylphenyl)-N-(3,4-dichlorophenyl)-1-piperazinecarboxamide | C19H19Cl2N3O2

4-(4-Acetylphenyl)-N-(3,4-dichlorophenyl)-1-piperazinecarboxamide

  • Molecular FormulaC19H19Cl2N3O2
  • Average mass392.279 Da
  • Monoisotopic mass391.085419 Da
  • ChemSpider ID3309560

More details:

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

1-Piperazinecarboxamide, 4-(4-acetylphenyl)-N-(3,4-dichlorophenyl)- [ACD/Index Name]
4-(4-Acetylphenyl)-N-(3,4-dichlorophenyl)-1-piperazinecarboxamide [ACD/IUPAC Name]
4-(4-Acétylphényl)-N-(3,4-dichlorophényl)-1-pipérazinecarboxamide [French] [ACD/IUPAC Name]
4-(4-Acetylphenyl)-N-(3,4-dichlorphenyl)-1-piperazincarboxamid [German] [ACD/IUPAC Name]
[4-(4-acetylphenyl)piperazinyl]-N-(3,4-dichlorophenyl)carboxamide
4-(4-acetylphenyl)-N-(3,4-dichlorophenyl)piperazine-1-carboxamide
4-(4-Acetyl-phenyl)-piperazine-1-carboxylic acid (3,4-dichloro-phenyl)-amide
MFCD03465460

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

Density: 1.4±0.1 g/cm3
Boiling Point: 628.8±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: 334.1±31.5 °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: 3.68
ACD/LogD (pH 5.5): 3.80
ACD/BCF (pH 5.5): 457.32
ACD/KOC (pH 5.5): 2790.95
ACD/LogD (pH 7.4): 3.80
ACD/BCF (pH 7.4): 457.42
ACD/KOC (pH 7.4): 2791.57
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) =  4.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  528.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  225.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.73E-011  (Modified Grain method)
    Subcooled liquid VP: 5.3E-009 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):  1.143
       log Kow used: 4.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.9423 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.61E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.684E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.07  (KowWin est)
  Log Kaw used:  -13.568  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.638
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0025
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6418  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6409  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2728
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.6628
 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):  7.07E-007 Pa (5.3E-009 mm Hg)
  Log Koa (Koawin est  ): 17.638
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.25 
       Octanol/air (Koa) model:  1.07E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 174.2499 E-12 cm3/molecule-sec
      Half-Life =     0.061 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.737 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6193
      Log Koc:  3.792 

 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 = 1.594 (BCF = 39.26)
       log Kow used: 4.07 (estimated)

 Volatilization from Water:
    Henry LC:  6.61E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.754E+012  hours   (7.31E+010 days)
    Half-Life from Model Lake : 1.914E+013  hours   (7.974E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              33.36  percent
    Total biodegradation:        0.35  percent
    Total sludge adsorption:    33.01  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       2.77e-007       1.47         1000       
   Water     3.98            4.32e+003    1000       
   Soil      94              8.64e+003    1000       
   Sediment  2.05            3.89e+004    0          
     Persistence Time: 8.17e+003 hr

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