ChemSpider 2D Image | 1-(4-Chlorophenyl)-4-methyl[1,2,4]triazolo[4,3-a]quinazolin-5(4H)-one | C16H11ClN4O

1-(4-Chlorophenyl)-4-methyl[1,2,4]triazolo[4,3-a]quinazolin-5(4H)-one

  • Molecular FormulaC16H11ClN4O
  • Average mass310.738 Da
  • Monoisotopic mass310.062134 Da
  • ChemSpider ID12900128

More details:

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

[1,2,4]Triazolo[4,3-a]quinazolin-5(4H)-one, 1-(4-chlorophenyl)-4-methyl- [ACD/Index Name]
1-(4-Chlorophenyl)-4-methyl[1,2,4]triazolo[4,3-a]quinazolin-5(4H)-one [ACD/IUPAC Name]
1-(4-Chlorophényl)-4-méthyl[1,2,4]triazolo[4,3-a]quinazolin-5(4H)-one [French] [ACD/IUPAC Name]
1-(4-Chlorphenyl)-4-methyl[1,2,4]triazolo[4,3-a]chinazolin-5(4H)-on [German] [ACD/IUPAC Name]
1-(4-chlorophenyl)-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
1-(4-chlorophenyl)-4-methyl-4,10-dihydro-1,2,4-triazolo[4,3-a]quinazolin-5-one
1-(4-Chloro-phenyl)-4-methyl-4H-[1,2,4]triazolo[4,3-a]quinazolin-5-one
925588-88-1 [RN]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 569.7±52.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 85.5±3.0 kJ/mol
    Flash Point: 298.4±30.7 °C
    Index of Refraction: 1.735
    Molar Refractivity: 85.4±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 4.27
    ACD/LogD (pH 5.5): 3.50
    ACD/BCF (pH 5.5): 270.35
    ACD/KOC (pH 5.5): 1915.89
    ACD/LogD (pH 7.4): 3.50
    ACD/BCF (pH 7.4): 270.38
    ACD/KOC (pH 7.4): 1916.07
    Polar Surface Area: 51 Å2
    Polarizability: 33.8±0.5 10-24cm3
    Surface Tension: 58.1±7.0 dyne/cm
    Molar Volume: 212.9±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) =  4.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  495.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.9E-010  (Modified Grain method)
    Subcooled liquid VP: 3.63E-008 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):  0.2545
       log Kow used: 4.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11.632 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.67E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.266E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.11  (KowWin est)
  Log Kaw used:  -12.564  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.674
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6273
   Biowin2 (Non-Linear Model)     :   0.3256
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2517  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4395  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0134
   Biowin6 (MITI Non-Linear Model):   0.0082
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9771
 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):  4.84E-006 Pa (3.63E-008 mm Hg)
  Log Koa (Koawin est  ): 16.674
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.62 
       Octanol/air (Koa) model:  1.16E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.957 
       Mackay model           :  0.98 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.7345 E-12 cm3/molecule-sec
      Half-Life =     2.259 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.110 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.969 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.559E+004
      Log Koc:  4.193 

 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 = 2.465 (BCF = 291.9)
       log Kow used: 4.11 (estimated)

 Volatilization from Water:
    Henry LC:  6.67E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.547E+011  hours   (6.447E+009 days)
    Half-Life from Model Lake : 1.688E+012  hours   (7.033E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              35.33  percent
    Total biodegradation:        0.36  percent
    Total sludge adsorption:    34.97  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       1.67e-006       54.2         1000       
   Water     10.8            900          1000       
   Soil      85.9            1.8e+003     1000       
   Sediment  3.29            8.1e+003     0          
     Persistence Time: 1.9e+003 hr

    Click to predict properties on the Chemicalize site


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