ChemSpider 2D Image | 9-(4-Chlorophenyl)-6-(2-furyl)-5,6,7,9-tetrahydro[1,2,4]triazolo[5,1-b]quinazolin-8(1H)-one | C19H15ClN4O2

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

  • Molecular FormulaC19H15ClN4O2
  • Average mass366.801 Da
  • Monoisotopic mass366.088348 Da
  • ChemSpider ID4695143

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-(4-chlorophenyl)-6-(2-furanyl)-5,6,7,9-tetrahydro- [ACD/Index Name]
9-(4-Chlorophenyl)-6-(2-furyl)-5,6,7,9-tetrahydro[1,2,4]triazolo[5,1-b]quinazolin-8(1H)-one [ACD/IUPAC Name]
9-(4-Chlorophényl)-6-(2-furyl)-5,6,7,9-tétrahydro[1,2,4]triazolo[5,1-b]quinazolin-8(1H)-one [French] [ACD/IUPAC Name]
9-(4-Chlorophenyl)-6-(2-furyl)-5,6,7,9-tetrahydro[1,2,4]triazolo[5,1-b]quinazolin-8(4H)-one
9-(4-Chlorphenyl)-6-(2-furyl)-5,6,7,9-tetrahydro[1,2,4]triazolo[5,1-b]chinazolin-8(1H)-on [German] [ACD/IUPAC Name]
727394-66-3 [RN]
9-(4-chlorophenyl)-6-(2-furyl)-4,5,6,7,9,10-hexahydro-1,2,4-triazolo[5,1-b]quinazolin-8-one
9-(4-chlorophenyl)-6-(furan-2-yl)-5,6,7,9-tetrahydro[1,2,4]triazolo[5,1-b]quinazolin-8(4H)-one
9-(4-chlorophenyl)-6-(furan-2-yl)-5,6,7,9-tetrahydro-1H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
9-(4-Chloro-phenyl)-6-furan-2-yl-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 11132341 [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: 579.8±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 86.7±3.0 kJ/mol
    Flash Point: 304.5±32.9 °C
    Index of Refraction: 1.772
    Molar Refractivity: 97.3±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.28
    ACD/LogD (pH 5.5): 3.48
    ACD/BCF (pH 5.5): 259.54
    ACD/KOC (pH 5.5): 1860.29
    ACD/LogD (pH 7.4): 3.48
    ACD/BCF (pH 7.4): 259.79
    ACD/KOC (pH 7.4): 1862.04
    Polar Surface Area: 73 Å2
    Polarizability: 38.6±0.5 10-24cm3
    Surface Tension: 63.9±7.0 dyne/cm
    Molar Volume: 233.8±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) =  3.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  571.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  245.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.63E-012  (Modified Grain method)
    Subcooled liquid VP: 4.07E-010 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):  6.55
       log Kow used: 3.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  80.169 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 :   3.75E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.201E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.37  (KowWin est)
  Log Kaw used:  -13.814  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.184
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4520
   Biowin2 (Non-Linear Model)     :   0.0164
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0846  (months      )
   Biowin4 (Primary Survey Model) :   3.0624  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5383
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8749
 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):  5.43E-008 Pa (4.07E-010 mm Hg)
  Log Koa (Koawin est  ): 17.184
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  55.3 
       Octanol/air (Koa) model:  3.75E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 261.0410 E-12 cm3/molecule-sec
      Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.502 Min
   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    :  5.725E+005
      Log Koc:  5.758 

 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 = 1.891 (BCF = 77.83)
       log Kow used: 3.37 (estimated)

 Volatilization from Water:
    Henry LC:  3.75E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.99E+012  hours   (1.246E+011 days)
    Half-Life from Model Lake : 3.262E+013  hours   (1.359E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              10.40  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    10.23  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       6.58e-006       0.778        1000       
   Water     9.47            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  0.587           1.3e+004     0          
     Persistence Time: 2.8e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement