ChemSpider 2D Image | N-(4-{[4-(3-Chlorophenyl)-1-piperazinyl]carbonyl}phenyl)acetamide | C19H20ClN3O2

N-(4-{[4-(3-Chlorophenyl)-1-piperazinyl]carbonyl}phenyl)acetamide

  • Molecular FormulaC19H20ClN3O2
  • Average mass357.834 Da
  • Monoisotopic mass357.124420 Da
  • ChemSpider ID944441

More details:

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

Acetamide, N-[4-[[4-(3-chlorophenyl)-1-piperazinyl]carbonyl]phenyl]- [ACD/Index Name]
N-(4-{[4-(3-Chlorophenyl)-1-piperazinyl]carbonyl}phenyl)acetamide [ACD/IUPAC Name]
N-(4-{[4-(3-Chlorophényl)-1-pipérazinyl]carbonyl}phényl)acétamide [French] [ACD/IUPAC Name]
N-(4-{[4-(3-Chlorphenyl)-1-piperazinyl]carbonyl}phenyl)acetamid [German] [ACD/IUPAC Name]
346699-91-0 [RN]
MFCD01195217
N-(4-{[4-(3-chlorophenyl)piperazin-1-yl]carbonyl}phenyl)acetamide
N-[4-[4-(3-chlorophenyl)piperazine-1-carbonyl]phenyl]acetamide
N-{4-[4-(3-Chloro-phenyl)-piperazine-1-carbonyl]-phenyl}-acetamide

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

BAS 00854628 [DBID]
BIM-0029704.P001 [DBID]
CBMicro_029556 [DBID]
ZINC00841239 [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: 623.7±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 92.4±3.0 kJ/mol
    Flash Point: 331.0±31.5 °C
    Index of Refraction: 1.639
    Molar Refractivity: 98.8±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.89
    ACD/LogD (pH 5.5): 2.36
    ACD/BCF (pH 5.5): 36.76
    ACD/KOC (pH 5.5): 459.27
    ACD/LogD (pH 7.4): 2.36
    ACD/BCF (pH 7.4): 36.77
    ACD/KOC (pH 7.4): 459.42
    Polar Surface Area: 53 Å2
    Polarizability: 39.2±0.5 10-24cm3
    Surface Tension: 57.0±3.0 dyne/cm
    Molar Volume: 274.8±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) =  2.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  543.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  232.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.23E-011  (Modified Grain method)
    Subcooled liquid VP: 2.13E-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):  73.94
       log Kow used: 2.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  31.97 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.77E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.833E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.20  (KowWin est)
  Log Kaw used:  -12.399  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.599
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6098
   Biowin2 (Non-Linear Model)     :   0.2832
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8386  (months      )
   Biowin4 (Primary Survey Model) :   3.2890  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0328
   Biowin6 (MITI Non-Linear Model):   0.0057
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.0999
 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):  2.84E-007 Pa (2.13E-009 mm Hg)
  Log Koa (Koawin est  ): 14.599
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  10.6 
       Octanol/air (Koa) model:  97.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 160.3047 E-12 cm3/molecule-sec
      Half-Life =     0.067 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.801 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5398
      Log Koc:  3.732 

 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 = 0.991 (BCF = 9.8)
       log Kow used: 2.20 (estimated)

 Volatilization from Water:
    Henry LC:  9.77E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.134E+011  hours   (4.723E+009 days)
    Half-Life from Model Lake : 1.237E+012  hours   (5.153E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.48  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.38  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       4.1e-005        1.6          1000       
   Water     19.2            1.44e+003    1000       
   Soil      80.7            2.88e+003    1000       
   Sediment  0.099           1.3e+004     0          
     Persistence Time: 2.09e+003 hr

    Click to predict properties on the Chemicalize site


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