ChemSpider 2D Image | 2-Methyl-3-(3-methyl-2-pyridinyl)-4(3H)-quinazolinone | C15H13N3O

2-Methyl-3-(3-methyl-2-pyridinyl)-4(3H)-quinazolinone

  • Molecular FormulaC15H13N3O
  • Average mass251.283 Da
  • Monoisotopic mass251.105865 Da
  • ChemSpider ID56804

More details:






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

2-Methyl-3-(3-methyl-2-pyridinyl)-4(3H)-chinazolinon [German] [ACD/IUPAC Name]
2-Methyl-3-(3-methyl-2-pyridinyl)-4(3H)-quinazolinone [ACD/IUPAC Name]
2-Méthyl-3-(3-méthyl-2-pyridinyl)-4(3H)-quinazolinone [French] [ACD/IUPAC Name]
2-Methyl-3-(3-methyl-2-pyridyl)-3,4-dihydroquinazoline-4-one [French]
2-Methyl-3-(3-methyl-pyridin-2-yl)-3H-quinazolin-4-one
4(3H)-Quinazolinone, 2-methyl-3-(3-methyl-2-pyridinyl)- [ACD/Index Name]
2-methyl-3-(3-methyl-2-pyridyl)quinazolin-4-one
2-METHYL-3-(3-METHYL-PYRIDIN-2-YL)-4(3H)-QUINAZOLINONE
2-methyl-3-(3-methylpyridin-2-yl)quinazolin-4(3H)-one
2-methyl-3-(3-methylpyridin-2-yl)quinazolin-4-one
More...

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

BAS 01817249 [DBID]
BIM-0043573.P001 [DBID]
CBMicro_043771 [DBID]
MLS000528184 [DBID]
SMR000120759 [DBID]
ZINC00013747 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 432.4±47.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.8±3.0 kJ/mol
Flash Point: 215.3±29.3 °C
Index of Refraction: 1.651
Molar Refractivity: 74.6±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.01
ACD/LogD (pH 5.5): 1.94
ACD/BCF (pH 5.5): 17.38
ACD/KOC (pH 5.5): 267.66
ACD/LogD (pH 7.4): 1.94
ACD/BCF (pH 7.4): 17.61
ACD/KOC (pH 7.4): 271.24
Polar Surface Area: 46 Å2
Polarizability: 29.6±0.5 10-24cm3
Surface Tension: 46.4±7.0 dyne/cm
Molar Volume: 204.3±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) =  3.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  419.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  175.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.48E-008  (Modified Grain method)
    Subcooled liquid VP: 2.7E-006 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):  11.73
       log Kow used: 3.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  213.39 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.61E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.108E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.86  (KowWin est)
  Log Kaw used:  -9.831  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.691
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7382
   Biowin2 (Non-Linear Model)     :   0.7447
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3006  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6033  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1571
   Biowin6 (MITI Non-Linear Model):   0.0417
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2101
 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):  0.00036 Pa (2.7E-006 mm Hg)
  Log Koa (Koawin est  ): 13.691
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00833 
       Octanol/air (Koa) model:  12.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.231 
       Mackay model           :  0.4 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.3105 E-12 cm3/molecule-sec
      Half-Life =     2.481 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.777 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.316 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2536
      Log Koc:  3.404 

 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 = 2.273 (BCF = 187.6)
       log Kow used: 3.86 (estimated)

 Volatilization from Water:
    Henry LC:  3.61E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.571E+008  hours   (1.071E+007 days)
    Half-Life from Model Lake : 2.805E+009  hours   (1.169E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              24.11  percent
    Total biodegradation:        0.27  percent
    Total sludge adsorption:    23.83  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       3.66e-005       59.5         1000       
   Water     11.1            900          1000       
   Soil      87              1.8e+003     1000       
   Sediment  1.89            8.1e+003     0          
     Persistence Time: 1.87e+003 hr




                    

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