ChemSpider 2D Image | 9-(3-Ethoxy-4-hydroxyphenyl)-6,6-dimethyl-5,6,7,9-tetrahydro[1,2,4]triazolo[5,1-b]quinazolin-8(1H)-one | C19H22N4O3

9-(3-Ethoxy-4-hydroxyphenyl)-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 ID4454918

More details:

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

[1,2,4]Triazolo[5,1-b]quinazolin-8(1H)-one, 9-(3-ethoxy-4-hydroxyphenyl)-5,6,7,9-tetrahydro-6,6-dimethyl- [ACD/Index Name]
[1,2,4]triazolo[5,1-b]quinazolin-8(4H)-one, 9-(3-ethoxy-4-hydroxyphenyl)-5,6,7,9-tetrahydro-6,6-dimethyl-
9-(3-Ethoxy-4-hydroxyphenyl)-6,6-dimethyl-5,6,7,9-tetrahydro[1,2,4]triazolo[5,1-b]chinazolin-8(1H)-on [German] [ACD/IUPAC Name]
9-(3-Ethoxy-4-hydroxyphenyl)-6,6-dimethyl-5,6,7,9-tetrahydro[1,2,4]triazolo[5,1-b]quinazolin-8(1H)-one [ACD/IUPAC Name]
9-(3-Éthoxy-4-hydroxyphényl)-6,6-diméthyl-5,6,7,9-tétrahydro[1,2,4]triazolo[5,1-b]quinazolin-8(1H)-one [French] [ACD/IUPAC Name]
689755-77-9 [RN]
9-(3-ethoxy-4-hydroxyphenyl)-6,6-dimethyl-1,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
9-(3-ethoxy-4-hydroxyphenyl)-6,6-dimethyl-4,5,6,7,9,10-hexahydro-1,2,4-triazolo[5,1-b]quinazolin-8-one
9-(3-ethoxy-4-hydroxyphenyl)-6,6-dimethyl-5,6,7,9-tetrahydro[1,2,4]triazolo[5,1-b]quinazolin-8(4H)-one
9-(3-Ethoxy-4-hydroxy-phenyl)-6,6-dimethyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one

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

A3359/0142567 [DBID]
BAS 06911247 [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: 514.1±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.5±3.0 kJ/mol
    Flash Point: 264.7±32.9 °C
    Index of Refraction: 1.684
    Molar Refractivity: 96.1±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.47
    ACD/LogD (pH 5.5): 0.49
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 11.83
    ACD/LogD (pH 7.4): 1.65
    ACD/BCF (pH 7.4): 9.94
    ACD/KOC (pH 7.4): 168.53
    Polar Surface Area: 87 Å2
    Polarizability: 38.1±0.5 10-24cm3
    Surface Tension: 53.7±7.0 dyne/cm
    Molar Volume: 253.1±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) =  2.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  575.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  248.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.04E-013  (Modified Grain method)
    Subcooled liquid VP: 2.77E-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):  49.63
       log Kow used: 2.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4567.4 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Hydrazines
       Phenols
       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]:  9.772E-016 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)         :   0.6494
   Biowin2 (Non-Linear Model)     :   0.2605
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1796  (months      )
   Biowin4 (Primary Survey Model) :   3.2776  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1530
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2978
 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):  3.69E-009 Pa (2.77E-011 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  812 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 195.7693 E-12 cm3/molecule-sec
      Half-Life =     0.055 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.656 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
   Reaction With Nitrate Radicals May Be Important!
   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    :  8.903E+004
      Log Koc:  4.950 

 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 = 1.166 (BCF = 14.66)
       log Kow used: 2.42 (estimated)

 Volatilization from Water:
    Henry LC:  9.77E-016 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 1.128E+012  hours   (4.7E+010 days)
    Half-Life from Model Lake :  1.23E+013  hours   (5.127E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.89  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.79  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       0.000309        0.97         1000       
   Water     15.7            1.44e+003    1000       
   Soil      84.1            2.88e+003    1000       
   Sediment  0.117           1.3e+004     0          
     Persistence Time: 2.28e+003 hr

    Click to predict properties on the Chemicalize site


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