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Search term: MF = 'C_{19}H_{22}Cl_{2}N_{4}O'
ChemSpider 2D Image | N-[2-(2,4-Dichlorophenyl)ethyl]-2-[4-(2-pyridinyl)-1-piperazinyl]acetamide | C19H22Cl2N4O

N-[2-(2,4-Dichlorophenyl)ethyl]-2-[4-(2-pyridinyl)-1-piperazinyl]acetamide

  • Molecular FormulaC19H22Cl2N4O
  • Average mass393.310 Da
  • Monoisotopic mass392.117065 Da
  • ChemSpider ID6844218

More details:

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

1-Piperazineacetamide, N-[2-(2,4-dichlorophenyl)ethyl]-4-(2-pyridinyl)- [ACD/Index Name]
N-[2-(2,4-Dichlorophenyl)ethyl]-2-[4-(2-pyridinyl)-1-piperazinyl]acetamide [ACD/IUPAC Name]
N-[2-(2,4-Dichlorophényl)éthyl]-2-[4-(2-pyridinyl)-1-pipérazinyl]acétamide [French] [ACD/IUPAC Name]
N-[2-(2,4-Dichlorphenyl)ethyl]-2-[4-(2-pyridinyl)-1-piperazinyl]acetamid [German] [ACD/IUPAC Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 603.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.7±3.0 kJ/mol
Flash Point: 318.5±31.5 °C
Index of Refraction: 1.597
Molar Refractivity: 104.6±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.86
ACD/LogD (pH 5.5): 1.26
ACD/BCF (pH 5.5): 1.49
ACD/KOC (pH 5.5): 10.15
ACD/LogD (pH 7.4): 2.68
ACD/BCF (pH 7.4): 38.63
ACD/KOC (pH 7.4): 263.27
Polar Surface Area: 48 Å2
Polarizability: 41.5±0.5 10-24cm3
Surface Tension: 51.9±3.0 dyne/cm
Molar Volume: 307.1±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) =  3.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  538.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  230.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.81E-011  (Modified Grain method)
    Subcooled liquid VP: 2.93E-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):  3.021
       log Kow used: 3.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  30263 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.27E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.101E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.57  (KowWin est)
  Log Kaw used:  -15.285  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.855
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1048
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.0640  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.4918  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3426
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.2629
 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):  3.91E-007 Pa (2.93E-009 mm Hg)
  Log Koa (Koawin est  ): 18.855
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.68 
       Octanol/air (Koa) model:  1.76E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 155.5952 E-12 cm3/molecule-sec
      Half-Life =     0.069 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.825 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.935E+004
      Log Koc:  4.997 

 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 = 2.048 (BCF = 111.6)
       log Kow used: 3.57 (estimated)

 Volatilization from Water:
    Henry LC:  1.27E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.143E+013  hours   (3.81E+012 days)
    Half-Life from Model Lake : 9.974E+014  hours   (4.156E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              14.72  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    14.53  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       1.05e-008       1.65         1000       
   Water     4.66            4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  0.616           3.89e+004    0          
     Persistence Time: 7.68e+003 hr

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