ChemSpider 2D Image | N-(4-Fluorobenzyl)-8-hydroxy-1,6-naphthyridine-7-carboxamide | C16H12FN3O2

N-(4-Fluorobenzyl)-8-hydroxy-1,6-naphthyridine-7-carboxamide

  • Molecular FormulaC16H12FN3O2
  • Average mass297.284 Da
  • Monoisotopic mass297.091370 Da
  • ChemSpider ID4983489

More details:

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

1,6-Naphthyridine-7-carboxamide, N-[(4-fluorophenyl)methyl]-8-hydroxy- [ACD/Index Name]
8-hydroxy-(1,6)naphthyridine-7-carboxylic acid 4-fluorobenzylamide
N-(4-Fluorbenzyl)-8-hydroxy-1,6-naphthyridin-7-carboxamid [German] [ACD/IUPAC Name]
N-(4-Fluorobenzyl)-8-hydroxy-1,6-naphthyridine-7-carboxamide [ACD/IUPAC Name]
N-(4-Fluorobenzyl)-8-hydroxy-1,6-naphtyridine-7-carboxamide [French] [ACD/IUPAC Name]
410545-81-2 [RN]
8-Hydroxy-[1,6]naphthyridine-7-carboxylic acid 4-fluoro-benzylamide
MFCD22371395
N-(4-fluorobenzyl)-8-hydroxy-[1,6]naphthyridine-7-carboxamide
naphthyridine carboxamide, 21

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

AIDS342642 [DBID]
AIDS-342642 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 653.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 99.7±3.0 kJ/mol
Flash Point: 348.9±31.5 °C
Index of Refraction: 1.675
Molar Refractivity: 80.3±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.30
ACD/LogD (pH 5.5): 1.80
ACD/BCF (pH 5.5): 9.40
ACD/KOC (pH 5.5): 109.30
ACD/LogD (pH 7.4): 0.12
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.23
Polar Surface Area: 75 Å2
Polarizability: 31.8±0.5 10-24cm3
Surface Tension: 65.0±3.0 dyne/cm
Molar Volume: 213.7±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) =  3.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  504.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  214.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.65E-011  (Modified Grain method)
    Subcooled liquid VP: 2.76E-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):  24.75
       log Kow used: 3.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  62.553 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.00E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.188E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.17  (KowWin est)
  Log Kaw used:  -15.388  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.558
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1220
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1374  (months      )
   Biowin4 (Primary Survey Model) :   3.6774  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0460
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4218
 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):  3.68E-007 Pa (2.76E-009 mm Hg)
  Log Koa (Koawin est  ): 18.558
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.15 
       Octanol/air (Koa) model:  8.87E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.6977 E-12 cm3/molecule-sec
      Half-Life =     0.641 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.687 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  9.138E+004
      Log Koc:  4.961 

 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 = 1.745 (BCF = 55.55)
       log Kow used: 3.17 (estimated)

 Volatilization from Water:
    Henry LC:  1E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.009E+014  hours   (4.206E+012 days)
    Half-Life from Model Lake : 1.101E+015  hours   (4.589E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               7.42  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.29  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       2.26e-008       15.4         1000       
   Water     10              1.44e+003    1000       
   Soil      89.6            2.88e+003    1000       
   Sediment  0.378           1.3e+004     0          
     Persistence Time: 2.74e+003 hr

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