ChemSpider 2D Image | 3-(5-bromopyridin-2-yl)-2-methylquinazolin-4-one | C14H10BrN3O

3-(5-bromopyridin-2-yl)-2-methylquinazolin-4-one

  • Molecular FormulaC14H10BrN3O
  • Average mass316.153 Da
  • Monoisotopic mass315.000702 Da
  • ChemSpider ID759845

More details:

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

3-(5-Brom-2-pyridinyl)-2-methyl-4(3H)-chinazolinon [German] [ACD/IUPAC Name]
3-(5-Bromo-2-pyridinyl)-2-methyl-4(3H)-quinazolinone [ACD/IUPAC Name]
3-(5-Bromo-2-pyridinyl)-2-méthyl-4(3H)-quinazolinone [French] [ACD/IUPAC Name]
3-(5-bromopyridin-2-yl)-2-methyl-3,4-dihydroquinazolin-4-one
3-(5-bromopyridin-2-yl)-2-methylquinazolin-4(3H)-one
3-(5-bromopyridin-2-yl)-2-methylquinazolin-4-one
4(3H)-Quinazolinone, 3-(5-bromo-2-pyridinyl)-2-methyl- [ACD/Index Name]
2916-02-1 [RN]
3-(5-bromo(2-pyridyl))-2-methyl-3-hydroquinazolin-4-one
3-(5-Bromo-pyridin-2-yl)-2-methyl-3H-quinazolin-4-one

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

ZINC00435716 [DBID]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 466.4±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 72.8±3.0 kJ/mol
    Flash Point: 235.9±31.5 °C
    Index of Refraction: 1.697
    Molar Refractivity: 77.7±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 1.57
    ACD/LogD (pH 5.5): 2.07
    ACD/BCF (pH 5.5): 21.83
    ACD/KOC (pH 5.5): 316.36
    ACD/LogD (pH 7.4): 2.07
    ACD/BCF (pH 7.4): 21.84
    ACD/KOC (pH 7.4): 316.37
    Polar Surface Area: 46 Å2
    Polarizability: 30.8±0.5 10-24cm3
    Surface Tension: 53.7±7.0 dyne/cm
    Molar Volume: 201.7±7.0 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) =  4.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  439.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  184.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2E-008  (Modified Grain method)
    Subcooled liquid VP: 9.15E-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):  0.8369
       log Kow used: 4.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  152.77 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.30E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.941E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.77  (KowWin est)
  Log Kaw used:  -10.275  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.045
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5423
   Biowin2 (Non-Linear Model)     :   0.1086
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0961  (months      )
   Biowin4 (Primary Survey Model) :   3.4248  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0894
   Biowin6 (MITI Non-Linear Model):   0.0216
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1617
 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):  0.000122 Pa (9.15E-007 mm Hg)
  Log Koa (Koawin est  ): 15.045
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0246 
       Octanol/air (Koa) model:  272 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.47 
       Mackay model           :  0.663 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.9615 E-12 cm3/molecule-sec
      Half-Life =     5.453 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    65.435 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.567 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2485
      Log Koc:  3.395 

 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 = 2.971 (BCF = 935.7)
       log Kow used: 4.77 (estimated)

 Volatilization from Water:
    Henry LC:  1.3E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.008E+008  hours   (3.337E+007 days)
    Half-Life from Model Lake : 8.736E+009  hours   (3.64E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              69.10  percent
    Total biodegradation:        0.62  percent
    Total sludge adsorption:    68.48  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       1.19e-005       131          1000       
   Water     6.96            1.44e+003    1000       
   Soil      80.3            2.88e+003    1000       
   Sediment  12.8            1.3e+004     0          
     Persistence Time: 3.27e+003 hr

    Click to predict properties on the Chemicalize site


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