ChemSpider 2D Image | 2-Chloro-N-[4-(4-methyl-1-piperidinyl)phenyl]nicotinamide | C18H20ClN3O

2-Chloro-N-[4-(4-methyl-1-piperidinyl)phenyl]nicotinamide

  • Molecular FormulaC18H20ClN3O
  • Average mass329.824 Da
  • Monoisotopic mass329.129486 Da
  • ChemSpider ID829584

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

2-Chlor-N-[4-(4-methyl-1-piperidinyl)phenyl]nicotinamid [German] [ACD/IUPAC Name]
2-Chloro-N-[4-(4-methyl-1-piperidinyl)phenyl]nicotinamide [ACD/IUPAC Name]
2-Chloro-N-[4-(4-méthyl-1-pipéridinyl)phényl]nicotinamide [French] [ACD/IUPAC Name]
2-Chloro-N-[4-(4-methylpiperidin-1-yl)phenyl]nicotinamide
2-chloro-N-[4-(4-methylpiperidin-1-yl)phenyl]pyridine-3-carboxamide
3-Pyridinecarboxamide, 2-chloro-N-[4-(4-methyl-1-piperidinyl)phenyl]- [ACD/Index Name]
2-Chloro-N-[4-(4-methyl-piperidin-1-yl)-phenyl]-nicotinamide
799264-20-3 [RN]
AC1LIHK8
AGN-PC-0JYIQN
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 07128063 [DBID]
ZINC00559738 [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: 442.2±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 70.0±3.0 kJ/mol
    Flash Point: 221.3±27.3 °C
    Index of Refraction: 1.620
    Molar Refractivity: 93.3±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.23
    ACD/LogD (pH 5.5): 3.14
    ACD/BCF (pH 5.5): 116.04
    ACD/KOC (pH 5.5): 817.00
    ACD/LogD (pH 7.4): 3.51
    ACD/BCF (pH 7.4): 271.74
    ACD/KOC (pH 7.4): 1913.30
    Polar Surface Area: 45 Å2
    Polarizability: 37.0±0.5 10-24cm3
    Surface Tension: 53.0±3.0 dyne/cm
    Molar Volume: 265.7±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) =  4.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  490.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  208.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.27E-010  (Modified Grain method)
    Subcooled liquid VP: 4.64E-008 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):  2.52
       log Kow used: 4.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.6388 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.63E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.076E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.11  (KowWin est)
  Log Kaw used:  -10.176  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.286
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2584
   Biowin2 (Non-Linear Model)     :   0.0077
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7405  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1052  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1053
   Biowin6 (MITI Non-Linear Model):   0.0026
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7560
 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):  6.19E-006 Pa (4.64E-008 mm Hg)
  Log Koa (Koawin est  ): 14.286
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.485 
       Octanol/air (Koa) model:  47.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.946 
       Mackay model           :  0.975 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 104.1992 E-12 cm3/molecule-sec
      Half-Life =     0.103 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.232 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.96 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.073E+004
      Log Koc:  4.317 

 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 = 2.466 (BCF = 292.6)
       log Kow used: 4.11 (estimated)

 Volatilization from Water:
    Henry LC:  1.63E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.523E+008  hours   (2.718E+007 days)
    Half-Life from Model Lake : 7.116E+009  hours   (2.965E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              35.33  percent
    Total biodegradation:        0.36  percent
    Total sludge adsorption:    34.97  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       7.35e-005       2.46         1000       
   Water     3.95            4.32e+003    1000       
   Soil      93.8            8.64e+003    1000       
   Sediment  2.26            3.89e+004    0          
     Persistence Time: 8.19e+003 hr

    Click to predict properties on the Chemicalize site


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