ChemSpider 2D Image | 7-(4-Chlorophenyl)-5-(3,4-dimethoxyphenyl)[1,2,4]triazolo[1,5-a]pyrimidine | C19H15ClN4O2

7-(4-Chlorophenyl)-5-(3,4-dimethoxyphenyl)[1,2,4]triazolo[1,5-a]pyrimidine

  • Molecular FormulaC19H15ClN4O2
  • Average mass366.801 Da
  • Monoisotopic mass366.088348 Da
  • ChemSpider ID1089752

More details:

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

[1,2,4]Triazolo[1,5-a]pyrimidine, 7-(4-chlorophenyl)-5-(3,4-dimethoxyphenyl)- [ACD/Index Name]
7-(4-Chlorophenyl)-5-(3,4-dimethoxyphenyl)[1,2,4]triazolo[1,5-a]pyrimidine [ACD/IUPAC Name]
7-(4-Chlorophényl)-5-(3,4-diméthoxyphényl)[1,2,4]triazolo[1,5-a]pyrimidine [French] [ACD/IUPAC Name]
7-(4-Chlorphenyl)-5-(3,4-dimethoxyphenyl)[1,2,4]triazolo[1,5-a]pyrimidin [German] [ACD/IUPAC Name]
690990-96-6 [RN]
7-(4-chlorophenyl)-5-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine
7-(4-Chloro-phenyl)-5-(3,4-dimethoxy-phenyl)-[1,2,4]triazolo[1,5-a]pyrimidine

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

EU-0014463 [DBID]
ZINC01123123 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.664
    Molar Refractivity: 100.0±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.34
    ACD/LogD (pH 5.5): 3.54
    ACD/BCF (pH 5.5): 290.05
    ACD/KOC (pH 5.5): 2014.84
    ACD/LogD (pH 7.4): 3.54
    ACD/BCF (pH 7.4): 290.05
    ACD/KOC (pH 7.4): 2014.85
    Polar Surface Area: 62 Å2
    Polarizability: 39.7±0.5 10-24cm3
    Surface Tension: 49.1±7.0 dyne/cm
    Molar Volume: 269.8±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) =  3.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  519.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.75E-011  (Modified Grain method)
    Subcooled liquid VP: 8.61E-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):  3.186
       log Kow used: 3.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.1925 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.82E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.023E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.73  (KowWin est)
  Log Kaw used:  -11.624  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.354
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6543
   Biowin2 (Non-Linear Model)     :   0.5698
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0657  (months      )
   Biowin4 (Primary Survey Model) :   3.3074  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0923
   Biowin6 (MITI Non-Linear Model):   0.0108
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2282
 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):  1.15E-006 Pa (8.61E-009 mm Hg)
  Log Koa (Koawin est  ): 15.354
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.61 
       Octanol/air (Koa) model:  555 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.99 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  35.9629 E-12 cm3/molecule-sec
      Half-Life =     0.297 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.569 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.318E+005
      Log Koc:  5.120 

 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 = 2.173 (BCF = 149.1)
       log Kow used: 3.73 (estimated)

 Volatilization from Water:
    Henry LC:  5.82E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.927E+010  hours   (8.028E+008 days)
    Half-Life from Model Lake : 2.102E+011  hours   (8.758E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              19.41  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    19.17  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       4.19e-005       7.14         1000       
   Water     8.84            1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  1.36            1.3e+004     0          
     Persistence Time: 2.87e+003 hr

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