ChemSpider 2D Image | 3-[(5-Hydroxy-2-naphthyl)amino]-N-(4-pyrimidinyl)furo[2,3-c]pyridine-2-carboxamide | C22H15N5O3

3-[(5-Hydroxy-2-naphthyl)amino]-N-(4-pyrimidinyl)furo[2,3-c]pyridine-2-carboxamide

  • Molecular FormulaC22H15N5O3
  • Average mass397.386 Da
  • Monoisotopic mass397.117493 Da
  • ChemSpider ID13173274

More details:

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

3-[(5-Hydroxy-2-naphthyl)amino]-N-(4-pyrimidinyl)furo[2,3-c]pyridin-2-carboxamid [German] [ACD/IUPAC Name]
3-[(5-Hydroxy-2-naphthyl)amino]-N-(4-pyrimidinyl)furo[2,3-c]pyridine-2-carboxamide [ACD/IUPAC Name]
3-[(5-Hydroxy-2-naphtyl)amino]-N-(4-pyrimidinyl)furo[2,3-c]pyridine-2-carboxamide [French] [ACD/IUPAC Name]
3-[(5-Hydroxynaphthalen-2-Yl)amino]-N-(Pyrimidin-4-Yl)furo[2,3-C]pyridine-2-Carboxamide
Furo[2,3-c]pyridine-2-carboxamide, 3-[(5-hydroxy-2-naphthalenyl)amino]-N-4-pyrimidinyl- [ACD/Index Name]
FNI

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

Density: 1.5±0.1 g/cm3
Boiling Point: 612.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 94.2±3.0 kJ/mol
Flash Point: 324.1±31.5 °C
Index of Refraction: 1.817
Molar Refractivity: 114.3±0.3 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.52
ACD/LogD (pH 5.5): 2.97
ACD/BCF (pH 5.5): 107.33
ACD/KOC (pH 5.5): 987.74
ACD/LogD (pH 7.4): 2.97
ACD/BCF (pH 7.4): 105.15
ACD/KOC (pH 7.4): 967.65
Polar Surface Area: 113 Å2
Polarizability: 45.3±0.5 10-24cm3
Surface Tension: 84.7±3.0 dyne/cm
Molar Volume: 263.5±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) =  3.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  657.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  285.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.74E-016  (Modified Grain method)
    Subcooled liquid VP: 1.36E-013 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):  2.557
       log Kow used: 3.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.36133 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.67E-025  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.558E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.00  (KowWin est)
  Log Kaw used:  -23.166  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  26.166
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6506
   Biowin2 (Non-Linear Model)     :   0.2806
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1882  (months      )
   Biowin4 (Primary Survey Model) :   3.4111  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3383
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0740
 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):  1.81E-011 Pa (1.36E-013 mm Hg)
  Log Koa (Koawin est  ): 26.166
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.65E+005 
       Octanol/air (Koa) model:  3.6E+013 
   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 = 201.6046 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.637 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  3.094E+005
      Log Koc:  5.491 

 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 = 1.612 (BCF = 40.94)
       log Kow used: 3.00 (estimated)

 Volatilization from Water:
    Henry LC:  1.67E-025 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.989E+021  hours   (2.912E+020 days)
    Half-Life from Model Lake : 7.624E+022  hours   (3.177E+021 days)

 Removal In Wastewater Treatment:
    Total removal:               5.69  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.57  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       1.15e-011       1.27         1000       
   Water     10.7            1.44e+003    1000       
   Soil      89              2.88e+003    1000       
   Sediment  0.268           1.3e+004     0          
     Persistence Time: 2.68e+003 hr

Click to predict properties on the Chemicalize site


Advertisement