ChemSpider 2D Image | 5-(4-Chlorophenyl)-7-(4-ethylphenyl)-1,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine | C19H17ClN4

5-(4-Chlorophenyl)-7-(4-ethylphenyl)-1,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine

  • Molecular FormulaC19H17ClN4
  • Average mass336.818 Da
  • Monoisotopic mass336.114166 Da
  • ChemSpider ID4451944

More details:

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

[1,2,4]Triazolo[1,5-a]pyrimidine, 5-(4-chlorophenyl)-7-(4-ethylphenyl)-1,7-dihydro- [ACD/Index Name]
[1,2,4]triazolo[1,5-a]pyrimidine, 5-(4-chlorophenyl)-7-(4-ethylphenyl)-3,7-dihydro-
[1,2,4]Triazolo[1,5-a]pyrimidine, 5-(4-chlorophenyl)-7-(4-ethylphenyl)-4,7-dihydro-
5-(4-Chlorophenyl)-7-(4-ethylphenyl)-1,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine [ACD/IUPAC Name]
5-(4-Chlorophényl)-7-(4-éthylphényl)-1,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine [French] [ACD/IUPAC Name]
5-(4-Chlorphenyl)-7-(4-ethylphenyl)-1,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin [German] [ACD/IUPAC Name]
312504-30-6 [RN]
5-(4-chlorophenyl)-7-(4-ethylphenyl)-1,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
5-(4-chlorophenyl)-7-(4-ethylphenyl)-3,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine
5-(4-chlorophenyl)-7-(4-ethylphenyl)-4,7,8-trihydro-1,2,4-triazolo[1,5-a]pyrimidine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A1912/0080391 [DBID]
AG-205/12368057 [DBID]
EU-0032214 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 486.2±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.2±3.0 kJ/mol
    Flash Point: 247.9±31.5 °C
    Index of Refraction: 1.680
    Molar Refractivity: 97.4±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.42
    ACD/LogD (pH 5.5): 2.74
    ACD/BCF (pH 5.5): 32.72
    ACD/KOC (pH 5.5): 168.74
    ACD/LogD (pH 7.4): 3.99
    ACD/BCF (pH 7.4): 589.45
    ACD/KOC (pH 7.4): 3039.89
    Polar Surface Area: 40 Å2
    Polarizability: 38.6±0.5 10-24cm3
    Surface Tension: 49.5±7.0 dyne/cm
    Molar Volume: 257.7±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) =  5.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  533.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  228.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.51E-011  (Modified Grain method)
    Subcooled liquid VP: 3.83E-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):  0.2204
       log Kow used: 5.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.0136 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.86E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.047E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.30  (KowWin est)
  Log Kaw used:  -10.493  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.793
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4594
   Biowin2 (Non-Linear Model)     :   0.0387
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1734  (months      )
   Biowin4 (Primary Survey Model) :   3.1279  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6374
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5320
 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):  5.11E-007 Pa (3.83E-009 mm Hg)
  Log Koa (Koawin est  ): 15.793
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.87 
       Octanol/air (Koa) model:  1.52E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 152.9501 E-12 cm3/molecule-sec
      Half-Life =     0.070 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.839 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.119E+006
      Log Koc:  6.494 

 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 = 3.383 (BCF = 2414)
       log Kow used: 5.30 (estimated)

 Volatilization from Water:
    Henry LC:  7.86E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.367E+009  hours   (5.696E+007 days)
    Half-Life from Model Lake : 1.491E+010  hours   (6.214E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              85.18  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    84.45  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       0.000902        0.916        1000       
   Water     5               1.44e+003    1000       
   Soil      66.2            2.88e+003    1000       
   Sediment  28.8            1.3e+004     0          
     Persistence Time: 3.83e+003 hr

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