ChemSpider 2D Image | 6-(3,4-Dimethoxyphenyl)-9-(3-pyridinyl)-5,6,7,9-tetrahydro[1,2,4]triazolo[5,1-b]quinazolin-8(1H)-one | C22H21N5O3

6-(3,4-Dimethoxyphenyl)-9-(3-pyridinyl)-5,6,7,9-tetrahydro[1,2,4]triazolo[5,1-b]quinazolin-8(1H)-one

  • Molecular FormulaC22H21N5O3
  • Average mass403.434 Da
  • Monoisotopic mass403.164429 Da
  • ChemSpider ID4471228

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

[1,2,4]Triazolo[5,1-b]quinazolin-8(4H)-one, 6-(3,4-dimethoxyphenyl)-5,6,7,9-tetrahydro-9-(3-pyridinyl)- [ACD/Index Name]
6-(3,4-Dimethoxyphenyl)-9-(3-pyridinyl)-5,6,7,9-tetrahydro[1,2,4]triazolo[5,1-b]chinazolin-8(1H)-on [German] [ACD/IUPAC Name]
6-(3,4-Dimethoxyphenyl)-9-(3-pyridinyl)-5,6,7,9-tetrahydro[1,2,4]triazolo[5,1-b]quinazolin-8(1H)-one [ACD/IUPAC Name]
6-(3,4-Diméthoxyphényl)-9-(3-pyridinyl)-5,6,7,9-tétrahydro[1,2,4]triazolo[5,1-b]quinazolin-8(1H)-one [French] [ACD/IUPAC Name]
6-(3,4-dimethoxyphenyl)-9-(3-pyridinyl)-5,6,7,9-tetrahydro[1,2,4]triazolo[5,1-b]quinazolin-8(4H)-one
6-(3,4-dimethoxyphenyl)-9-(3-pyridyl)-4,5,6,7,9,10-hexahydro-1,2,4-triazolo[5,1-b]quinazolin-8-one
6-(3,4-dimethoxyphenyl)-9-(pyridin-3-yl)-5,6,7,9-tetrahydro[1,2,4]triazolo[5,1-b]quinazolin-8(4H)-one
6-(3,4-dimethoxyphenyl)-9-pyridin-3-yl-5,6,7,9-tetrahydro[1,2,4]triazolo[5,1-b]quinazolin-8(4H)-one
6-(3,4-dimethoxyphenyl)-9-pyridin-3-yl-5,6,7,9-tetrahydro-1H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
6-(3,4-Dimethoxy-phenyl)-9-pyridin-3-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A4131/0176182 [DBID]
BAS 11132331 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 630.4±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 93.2±3.0 kJ/mol
    Flash Point: 335.1±34.3 °C
    Index of Refraction: 1.713
    Molar Refractivity: 110.6±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.77
    ACD/LogD (pH 5.5): 2.60
    ACD/BCF (pH 5.5): 54.96
    ACD/KOC (pH 5.5): 605.71
    ACD/LogD (pH 7.4): 2.61
    ACD/BCF (pH 7.4): 57.13
    ACD/KOC (pH 7.4): 629.67
    Polar Surface Area: 91 Å2
    Polarizability: 43.9±0.5 10-24cm3
    Surface Tension: 56.1±7.0 dyne/cm
    Molar Volume: 282.1±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) =  1.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  625.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  271.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.06E-014  (Modified Grain method)
    Subcooled liquid VP: 1.57E-011 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):  1664
       log Kow used: 1.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1604.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.32E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.762E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.81  (KowWin est)
  Log Kaw used:  -19.023  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.833
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7262
   Biowin2 (Non-Linear Model)     :   0.5652
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8799  (months      )
   Biowin4 (Primary Survey Model) :   3.3104  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2956
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3653
 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):  2.09E-009 Pa (1.57E-011 mm Hg)
  Log Koa (Koawin est  ): 20.833
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.43E+003 
       Octanol/air (Koa) model:  1.67E+008 
   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 = 205.8991 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.623 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   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    :  2.046E+005
      Log Koc:  5.311 

 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 = 0.692 (BCF = 4.917)
       log Kow used: 1.81 (estimated)

 Volatilization from Water:
    Henry LC:  2.32E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.069E+017  hours   (2.112E+016 days)
    Half-Life from Model Lake :  5.53E+018  hours   (2.304E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               2.10  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.01  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       1.98e-009       0.77         1000       
   Water     27.5            1.44e+003    1000       
   Soil      72.5            2.88e+003    1000       
   Sediment  0.0887          1.3e+004     0          
     Persistence Time: 1.72e+003 hr

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