ChemSpider 2D Image | N-(2-Benzoyl-4-chlorophenyl)-2-(1-piperidinyl)acetamide | C20H21ClN2O2

N-(2-Benzoyl-4-chlorophenyl)-2-(1-piperidinyl)acetamide

  • Molecular FormulaC20H21ClN2O2
  • Average mass356.846 Da
  • Monoisotopic mass356.129150 Da
  • ChemSpider ID173003

More details:

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

1-Piperidineacetamide, N-(2-benzoyl-4-chlorophenyl)- [ACD/Index Name]
N-(2-Benzoyl-4-chlorophenyl)-2-(1-piperidinyl)acetamide [ACD/IUPAC Name]
N-(2-Benzoyl-4-chlorophényl)-2-(1-pipéridinyl)acétamide [French] [ACD/IUPAC Name]
N-(2-Benzoyl-4-chlorophenyl)-2-(piperidin-1-yl)acetamide
N-(2-Benzoyl-4-chlorphenyl)-2-(1-piperidinyl)acetamid [German] [ACD/IUPAC Name]
1-PIPERIDINEACETAMIDE,N-(2-BENZOYL-4-CHLOROPHENYL)-
5-20-03-00020 [Beilstein]
5220-30-4 [RN]
N-(2-Benzoyl-4-chlorophenyl)-1-piperidineacetamide
N-(2-benzoyl-4-chlorophenyl)-2-piperidin-1-ylacetamide
More...

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

AG-690/13703975 [DBID]
BAS 01281041 [DBID]
BRN 1659061 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 575.4±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: 301.8±30.1 °C
    Index of Refraction: 1.615
    Molar Refractivity: 99.8±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 5.81
    ACD/LogD (pH 5.5): 2.94
    ACD/BCF (pH 5.5): 43.34
    ACD/KOC (pH 5.5): 187.76
    ACD/LogD (pH 7.4): 4.33
    ACD/BCF (pH 7.4): 1058.28
    ACD/KOC (pH 7.4): 4585.03
    Polar Surface Area: 49 Å2
    Polarizability: 39.6±0.5 10-24cm3
    Surface Tension: 52.1±3.0 dyne/cm
    Molar Volume: 286.1±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) =  4.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  523.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.32E-011  (Modified Grain method)
    Subcooled liquid VP: 7.09E-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):  0.6328
       log Kow used: 4.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  217.78 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.68E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.948E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.62  (KowWin est)
  Log Kaw used:  -12.163  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.783
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5350
   Biowin2 (Non-Linear Model)     :   0.0945
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8945  (months      )
   Biowin4 (Primary Survey Model) :   3.0676  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0300
   Biowin6 (MITI Non-Linear Model):   0.0105
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.7201
 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):  9.45E-007 Pa (7.09E-009 mm Hg)
  Log Koa (Koawin est  ): 16.783
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.17 
       Octanol/air (Koa) model:  1.49E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.991 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 103.2041 E-12 cm3/molecule-sec
      Half-Life =     0.104 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.244 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7331
      Log Koc:  3.865 

 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 = 2.021 (BCF = 104.9)
       log Kow used: 4.62 (estimated)

 Volatilization from Water:
    Henry LC:  1.68E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.583E+010  hours   (2.743E+009 days)
    Half-Life from Model Lake : 7.182E+011  hours   (2.992E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              62.16  percent
    Total biodegradation:        0.57  percent
    Total sludge adsorption:    61.60  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       1.34e-005       2.49         1000       
   Water     7.39            1.44e+003    1000       
   Soil      83              2.88e+003    1000       
   Sediment  9.63            1.3e+004     0          
     Persistence Time: 3.16e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement