ChemSpider 2D Image | 9-(2,5-Dimethoxyphenyl)-6,6-dimethyl-5,6,7,9-tetrahydro[1,2,4]triazolo[5,1-b]quinazolin-8(1H)-one | C19H22N4O3

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

  • Molecular FormulaC19H22N4O3
  • Average mass354.403 Da
  • Monoisotopic mass354.169189 Da
  • ChemSpider ID4480972

More details:

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

[1,2,4]Triazolo[5,1-b]quinazolin-8(4H)-one, 9-(2,5-dimethoxyphenyl)-5,6,7,9-tetrahydro-6,6-dimethyl- [ACD/Index Name]
9-(2,5-Dimethoxyphenyl)-6,6-dimethyl-5,6,7,9-tetrahydro[1,2,4]triazolo[5,1-b]chinazolin-8(1H)-on [German] [ACD/IUPAC Name]
9-(2,5-Dimethoxyphenyl)-6,6-dimethyl-5,6,7,9-tetrahydro[1,2,4]triazolo[5,1-b]quinazolin-8(1H)-one [ACD/IUPAC Name]
9-(2,5-Diméthoxyphényl)-6,6-diméthyl-5,6,7,9-tétrahydro[1,2,4]triazolo[5,1-b]quinazolin-8(1H)-one [French] [ACD/IUPAC Name]
367907-45-7 [RN]
9-(2,5-dimethoxyphenyl)-6,6-dimethyl-1,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
9-(2,5-dimethoxyphenyl)-6,6-dimethyl-4,5,6,7,9,10-hexahydro-1,2,4-triazolo[5,1-b]quinazolin-8-one
9-(2,5-dimethoxyphenyl)-6,6-dimethyl-5,6,7,9-tetrahydro[1,2,4]triazolo[5,1-b]quinazolin-8(4H)-one
9-(2,5-dimethoxyphenyl)-6,6-dimethyl-5,6,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8(4H)-one
9-(2,5-Dimethoxy-phenyl)-6,6-dimethyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
More...

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

BAS 06911240 [DBID]
ChemDiv1_016537 [DBID]
UNM000000910001 [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: 545.3±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 82.4±3.0 kJ/mol
    Flash Point: 283.6±32.9 °C
    Index of Refraction: 1.660
    Molar Refractivity: 96.5±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.77
    ACD/LogD (pH 5.5): 2.96
    ACD/BCF (pH 5.5): 104.10
    ACD/KOC (pH 5.5): 967.25
    ACD/LogD (pH 7.4): 2.96
    ACD/BCF (pH 7.4): 104.23
    ACD/KOC (pH 7.4): 968.48
    Polar Surface Area: 78 Å2
    Polarizability: 38.2±0.5 10-24cm3
    Surface Tension: 48.8±7.0 dyne/cm
    Molar Volume: 261.4±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) =  2.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  553.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  237.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.15E-012  (Modified Grain method)
    Subcooled liquid VP: 1.21E-009 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):  26.14
       log Kow used: 2.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  260.37 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 :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.097E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6655
   Biowin2 (Non-Linear Model)     :   0.5736
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0651  (months      )
   Biowin4 (Primary Survey Model) :   3.3150  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0710
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3061
 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):  1.61E-007 Pa (1.21E-009 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  18.6 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.1237 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.641 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.122E+004
      Log Koc:  4.327 

 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 = 1.417 (BCF = 26.13)
       log Kow used: 2.75 (estimated)

 Volatilization from Water:
    Henry LC:  1.1E-013 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 1.005E+010  hours   (4.186E+008 days)
    Half-Life from Model Lake : 1.096E+011  hours   (4.566E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               4.05  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.94  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       0.000666        0.954        1000       
   Water     12.4            1.44e+003    1000       
   Soil      87.5            2.88e+003    1000       
   Sediment  0.176           1.3e+004     0          
     Persistence Time: 2.51e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement