ChemSpider 2D Image | 2-(4-Pyridinyl)-4-quinazolinol | C13H9N3O

2-(4-Pyridinyl)-4-quinazolinol

  • Molecular FormulaC13H9N3O
  • Average mass223.230 Da
  • Monoisotopic mass223.074554 Da
  • ChemSpider ID631082

More details:

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

2-(4-Pyridinyl)-4(1H)-chinazolinon [German] [ACD/IUPAC Name]
2-(4-Pyridinyl)-4(1H)-quinazolinone [French] [ACD/IUPAC Name]
2-(4-Pyridinyl)-4-quinazolinol [ACD/IUPAC Name]
2-(pyridin-4-yl)quinazolin-4-ol
2-pyridin-4-yl-1H-quinazolin-4-one
4(1H)-Quinazolinone, 2-(4-pyridinyl)- [ACD/Index Name]
4-Hydroxy-2-(4-pyridyl)quinazoline
6484-23-7 [RN]
2-(4-pyridinyl)-4(3H)-quinazolinone
2-(4-pyridyl)-1H-quinazolin-4-one
More...

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

AG-219/09473026 [DBID]
BAS 00565264 [DBID]
BIM-0017560.P001 [DBID]
CBMicro_017476 [DBID]
CDS1_003972 [DBID]
DivK1c_005012 [DBID]
MLS000056988 [DBID]
SMR000059914 [DBID]
ZINC00127409 [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: 299.1±32.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 56.1±3.0 kJ/mol
    Flash Point: 134.7±25.1 °C
    Index of Refraction: 1.705
    Molar Refractivity: 64.8±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 1.33
    ACD/LogD (pH 5.5): 1.52
    ACD/BCF (pH 5.5): 7.32
    ACD/KOC (pH 5.5): 121.59
    ACD/LogD (pH 7.4): 0.36
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 8.37
    Polar Surface Area: 59 Å2
    Polarizability: 25.7±0.5 10-24cm3
    Surface Tension: 69.5±3.0 dyne/cm
    Molar Volume: 166.9±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) =  1.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  476.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  201.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.47E-009  (Modified Grain method)
    Subcooled liquid VP: 1.08E-007 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):  1047
       log Kow used: 1.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  27566 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.86E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.124E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.76  (KowWin est)
  Log Kaw used:  -11.802  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.562
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2529
   Biowin2 (Non-Linear Model)     :   0.0240
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3567  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3985  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0774
   Biowin6 (MITI Non-Linear Model):   0.0095
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4359
 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):  1.44E-005 Pa (1.08E-007 mm Hg)
  Log Koa (Koawin est  ): 13.562
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.208 
       Octanol/air (Koa) model:  8.95 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.883 
       Mackay model           :  0.943 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  39.7018 E-12 cm3/molecule-sec
      Half-Life =     0.269 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.233 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.913 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.441E+004
      Log Koc:  4.159 

 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 = 0.652 (BCF = 4.489)
       log Kow used: 1.76 (estimated)

 Volatilization from Water:
    Henry LC:  3.86E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.266E+010  hours   (9.443E+008 days)
    Half-Life from Model Lake : 2.472E+011  hours   (1.03E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.08  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.98  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       4.85e-006       6.47         1000       
   Water     27.7            900          1000       
   Soil      72.2            1.8e+003     1000       
   Sediment  0.0839          8.1e+003     0          
     Persistence Time: 1.3e+003 hr

    Click to predict properties on the Chemicalize site


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