ChemSpider 2D Image | N-({1-[(6-Fluoro-2-naphthyl)methyl]-4-piperidinyl}carbamoyl)nicotinamide | C23H23FN4O2

N-({1-[(6-Fluoro-2-naphthyl)methyl]-4-piperidinyl}carbamoyl)nicotinamide

  • Molecular FormulaC23H23FN4O2
  • Average mass406.453 Da
  • Monoisotopic mass406.180511 Da
  • ChemSpider ID158794

More details:

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

3-Pyridinecarboxamide, N-[[[1-[(6-fluoro-2-naphthalenyl)methyl]-4-piperidinyl]amino]carbonyl]- [ACD/Index Name]
N-({1-[(6-Fluor-2-naphthyl)methyl]-4-piperidinyl}carbamoyl)nicotinamid [German] [ACD/IUPAC Name]
N-({1-[(6-Fluoro-2-naphthyl)methyl]-4-piperidinyl}carbamoyl)nicotinamide [ACD/IUPAC Name]
N-({1-[(6-Fluoro-2-naphtyl)méthyl]-4-pipéridinyl}carbamoyl)nicotinamide [French] [ACD/IUPAC Name]
110763-25-2 [RN]
3-Pyridinecarboxamide, N-(((1-((6-fluoro-2-naphthalenyl)methyl)-4-piperidinyl)amino)carbonyl)-
3-PYRIDINECARBOXAMIDE,N-[[[1-[(6-FLUORO-2-NAPHTHALENYL)METHYL]-4-PIPERIDINYL]AMINO]CARBONYL]-
N-(((1-((6-Fluoro-2-naphthalenyl)methyl)-4-piperidinyl)amino)carbonyl)-3-pyridinecarboxamide

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

WY 27587 [DBID]
WY-27587 [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:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.655
Molar Refractivity: 113.3±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.50
ACD/LogD (pH 5.5): 1.57
ACD/BCF (pH 5.5): 2.97
ACD/KOC (pH 5.5): 20.03
ACD/LogD (pH 7.4): 3.19
ACD/BCF (pH 7.4): 123.98
ACD/KOC (pH 7.4): 836.89
Polar Surface Area: 74 Å2
Polarizability: 44.9±0.5 10-24cm3
Surface Tension: 62.4±5.0 dyne/cm
Molar Volume: 308.7±5.0 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) =  3.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  648.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  281.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.7E-015  (Modified Grain method)
    Subcooled liquid VP: 3.96E-012 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):  1.753
       log Kow used: 3.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.8934 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.89E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.739E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.75  (KowWin est)
  Log Kaw used:  -16.928  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.678
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.6158
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4250  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9680  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4802
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9999
 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):  5.28E-010 Pa (3.96E-012 mm Hg)
  Log Koa (Koawin est  ): 20.678
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.68E+003 
       Octanol/air (Koa) model:  1.17E+008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 137.6886 E-12 cm3/molecule-sec
      Half-Life =     0.078 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.932 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.599E+005
      Log Koc:  5.748 

 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 = 2.187 (BCF = 153.9)
       log Kow used: 3.75 (estimated)

 Volatilization from Water:
    Henry LC:  2.89E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.084E+015  hours   (1.702E+014 days)
    Half-Life from Model Lake : 4.456E+016  hours   (1.857E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              20.08  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    19.84  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       2.27e-007       1.86         1000       
   Water     4.35            4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  0.949           3.89e+004    0          
     Persistence Time: 7.89e+003 hr

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