ChemSpider 2D Image | 4-Hydroxy-N-(2-pyrimidinyl)-3-quinolinecarboxamide | C14H10N4O2

4-Hydroxy-N-(2-pyrimidinyl)-3-quinolinecarboxamide

  • Molecular FormulaC14H10N4O2
  • Average mass266.255 Da
  • Monoisotopic mass266.080383 Da
  • ChemSpider ID591600

More details:

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

3-Quinolinecarboxamide, 4-hydroxy-N-2-pyrimidinyl- [ACD/Index Name]
4-Hydroxy-N-(2-pyrimidinyl)-3-chinolincarboxamid [German] [ACD/IUPAC Name]
4-Hydroxy-N-(2-pyrimidinyl)-3-quinoléinecarboxamide [French] [ACD/IUPAC Name]
4-Hydroxy-N-(2-pyrimidinyl)-3-quinolinecarboxamide [ACD/IUPAC Name]
(4-oxo(3-hydroquinolyl))-N-pyrimidin-2-ylcarboxamide
4-hydroxy-N-(pyrimidin-2-yl)quinoline-3-carboxamide
4-hydroxy-N-2-pyrimidinyl-3-quinolinecarboxamide
4-Hydroxy-quinoline-3-carboxylic acid pyrimidin-2-ylamide
4-OXO-N-(PYRIMIDIN-2-YL)-1H-QUINOLINE-3-CARBOXAMIDE
4-oxo-N-pyrimidin-2-yl-1H-quinoline-3-carboxamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

TimTec1_001464 [DBID]
ZINC00043507 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.767
    Molar Refractivity: 74.8±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.54
    ACD/LogD (pH 5.5): -0.02
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.97
    ACD/LogD (pH 7.4): -0.05
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.83
    Polar Surface Area: 88 Å2
    Polarizability: 29.7±0.5 10-24cm3
    Surface Tension: 85.0±3.0 dyne/cm
    Molar Volume: 180.5±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) =  1.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  494.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  209.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.21E-010  (Modified Grain method)
    Subcooled liquid VP: 3.86E-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):  1404
       log Kow used: 1.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  32181 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones
       Acrylamides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.82E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.051E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.33  (KowWin est)
  Log Kaw used:  -13.938  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.268
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6040
   Biowin2 (Non-Linear Model)     :   0.3915
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3991  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5384  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0704
   Biowin6 (MITI Non-Linear Model):   0.0219
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1430
 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):  5.15E-006 Pa (3.86E-008 mm Hg)
  Log Koa (Koawin est  ): 15.268
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.583 
       Octanol/air (Koa) model:  455 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.955 
       Mackay model           :  0.979 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  50.3056 E-12 cm3/molecule-sec
      Half-Life =     0.213 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.551 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.967 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  76.69
      Log Koc:  1.885 

 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 = -0.516 (BCF = 0.3046)
       log Kow used: 1.33 (estimated)

 Volatilization from Water:
    Henry LC:  2.82E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.388E+012  hours   (1.412E+011 days)
    Half-Life from Model Lake : 3.696E+013  hours   (1.54E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  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       1.11e-007       4.94         1000       
   Water     36              900          1000       
   Soil      63.9            1.8e+003     1000       
   Sediment  0.0838          8.1e+003     0          
     Persistence Time: 1.13e+003 hr

    Click to predict properties on the Chemicalize site


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