ChemSpider 2D Image | N-[3-Chloro-4-(4-methyl-1-piperidinyl)phenyl]nicotinamide | C18H20ClN3O

N-[3-Chloro-4-(4-methyl-1-piperidinyl)phenyl]nicotinamide

  • Molecular FormulaC18H20ClN3O
  • Average mass329.824 Da
  • Monoisotopic mass329.129486 Da
  • ChemSpider ID12817041

More details:






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

3-Pyridinecarboxamide, N-[3-chloro-4-(4-methyl-1-piperidinyl)phenyl]- [ACD/Index Name]
N-[3-Chlor-4-(4-methyl-1-piperidinyl)phenyl]nicotinamid [German] [ACD/IUPAC Name]
N-[3-Chloro-4-(4-methyl-1-piperidinyl)phenyl]nicotinamide [ACD/IUPAC Name]
N-[3-Chloro-4-(4-méthyl-1-pipéridinyl)phényl]nicotinamide [French] [ACD/IUPAC Name]
N-[3-Chloro-4-(4-methylpiperidin-1-yl)phenyl]nicotinamide
900744-91-4 [RN]
AGN-PC-019ZZA
AKOS000454118
AP-970/43481253
MCULE-8133164759
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 426.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.1±3.0 kJ/mol
Flash Point: 211.5±28.7 °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: 4.48
ACD/LogD (pH 5.5): 3.85
ACD/BCF (pH 5.5): 458.93
ACD/KOC (pH 5.5): 2545.76
ACD/LogD (pH 7.4): 3.99
ACD/BCF (pH 7.4): 636.91
ACD/KOC (pH 7.4): 3532.99
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) =  30.236 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.58E-014  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:  -11.977  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.087
      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  ): 16.087
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.485 
       Octanol/air (Koa) model:  3E+003 
   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 =  50.0179 E-12 cm3/molecule-sec
      Half-Life =     0.214 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.566 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:  2.58E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.121E+010  hours   (1.717E+009 days)
    Half-Life from Model Lake : 4.496E+011  hours   (1.873E+010 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       1.17e-006       5.13         1000       
   Water     3.94            4.32e+003    1000       
   Soil      93.8            8.64e+003    1000       
   Sediment  2.26            3.89e+004    0          
     Persistence Time: 8.21e+003 hr




                    

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