ChemSpider 2D Image | 3-Benzoyl-1-(3-chlorophenyl)-7-phenyl[1,2,4]triazolo[4,3-a]pyrimidin-5(1H)-one | C24H15ClN4O2

3-Benzoyl-1-(3-chlorophenyl)-7-phenyl[1,2,4]triazolo[4,3-a]pyrimidin-5(1H)-one

  • Molecular FormulaC24H15ClN4O2
  • Average mass426.854 Da
  • Monoisotopic mass426.088348 Da
  • ChemSpider ID849514

More details:

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

1,2,4-Triazolo[4,3-a]pyrimidin-5(1H)-one, 3-benzoyl-1-(3-chlorophenyl)-7-phenyl- [ACD/Index Name]
3-Benzoyl-1-(3-chlorophenyl)-7-phenyl[1,2,4]triazolo[4,3-a]pyrimidin-5(1H)-one [ACD/IUPAC Name]
3-Benzoyl-1-(3-chlorophényl)-7-phényl[1,2,4]triazolo[4,3-a]pyrimidin-5(1H)-one [French] [ACD/IUPAC Name]
3-Benzoyl-1-(3-chlorphenyl)-7-phenyl[1,2,4]triazolo[4,3-a]pyrimidin-5(1H)-on [German] [ACD/IUPAC Name]
3-benzoyl-1-(3-chlorophenyl)-7-phenyl-[1,2,4]triazolo[4,3-a]pyrimidin-5-one
667908-11-4 [RN]
AC1LJU5M
AGN-PC-0JYWG2
CHEMBL1350587
HMS2189J18
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AP-982/41979576 [DBID]
MLS000325025 [DBID]
SMR000161670 [DBID]
ZINC00624433 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.4±0.1 g/cm3
    Boiling Point: 595.4±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 88.7±3.0 kJ/mol
    Flash Point: 313.9±32.9 °C
    Index of Refraction: 1.704
    Molar Refractivity: 120.7±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.03
    ACD/LogD (pH 5.5): 3.90
    ACD/BCF (pH 5.5): 544.91
    ACD/KOC (pH 5.5): 3164.21
    ACD/LogD (pH 7.4): 3.90
    ACD/BCF (pH 7.4): 544.91
    ACD/KOC (pH 7.4): 3164.21
    Polar Surface Area: 65 Å2
    Polarizability: 47.9±0.5 10-24cm3
    Surface Tension: 57.2±7.0 dyne/cm
    Molar Volume: 311.0±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) =  5.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  604.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  261.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.47E-013  (Modified Grain method)
    Subcooled liquid VP: 5.66E-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):  0.02963
       log Kow used: 5.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.49463 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.39E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.787E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.68  (KowWin est)
  Log Kaw used:  -14.657  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.337
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8351
   Biowin2 (Non-Linear Model)     :   0.6831
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0166  (months      )
   Biowin4 (Primary Survey Model) :   3.2595  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1860
   Biowin6 (MITI Non-Linear Model):   0.0014
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4991
 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):  7.55E-009 Pa (5.66E-011 mm Hg)
  Log Koa (Koawin est  ): 20.337
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  398 
       Octanol/air (Koa) model:  5.33E+007 
   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 =  36.5942 E-12 cm3/molecule-sec
      Half-Life =     0.292 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.507 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 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    :  2.827E+005
      Log Koc:  5.451 

 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 = 3.670 (BCF = 4680)
       log Kow used: 5.68 (estimated)

 Volatilization from Water:
    Henry LC:  5.39E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.244E+013  hours   (9.351E+011 days)
    Half-Life from Model Lake : 2.448E+014  hours   (1.02E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              90.17  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.41  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       4.46e-006       4.57         1000       
   Water     3.36            1.44e+003    1000       
   Soil      56.7            2.88e+003    1000       
   Sediment  40              1.3e+004     0          
     Persistence Time: 4.64e+003 hr

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