ChemSpider 2D Image | 7-(1,3-Diphenyl-1H-pyrazol-4-yl)-5-phenyl-1,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine | C26H20N6

7-(1,3-Diphenyl-1H-pyrazol-4-yl)-5-phenyl-1,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine

  • Molecular FormulaC26H20N6
  • Average mass416.477 Da
  • Monoisotopic mass416.174957 Da
  • ChemSpider ID4788709

More details:

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

[1,2,4]Triazolo[1,5-a]pyrimidine, 7-(1,3-diphenyl-1H-pyrazol-4-yl)-1,7-dihydro-5-phenyl- [ACD/Index Name]
7-(1,3-Diphenyl-1H-pyrazol-4-yl)-5-phenyl-1,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin [German] [ACD/IUPAC Name]
7-(1,3-Diphenyl-1H-pyrazol-4-yl)-5-phenyl-1,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine [ACD/IUPAC Name]
7-(1,3-Diphényl-1H-pyrazol-4-yl)-5-phényl-1,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine [French] [ACD/IUPAC Name]
7-(1,3-diphenyl-1H-pyrazol-4-yl)-5-phenyl-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine

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

AO-476/15125009 [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: 612.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 90.9±3.0 kJ/mol
Flash Point: 324.2±34.3 °C
Index of Refraction: 1.726
Molar Refractivity: 127.2±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.77
ACD/LogD (pH 5.5): 2.60
ACD/BCF (pH 5.5): 24.94
ACD/KOC (pH 5.5): 133.60
ACD/LogD (pH 7.4): 3.89
ACD/BCF (pH 7.4): 486.02
ACD/KOC (pH 7.4): 2603.18
Polar Surface Area: 58 Å2
Polarizability: 50.4±0.5 10-24cm3
Surface Tension: 56.3±7.0 dyne/cm
Molar Volume: 320.1±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) =  5.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  677.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  295.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.57E-016  (Modified Grain method)
    Subcooled liquid VP: 6.75E-013 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):  0.08544
       log Kow used: 5.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2893 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.39E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.214E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.21  (KowWin est)
  Log Kaw used:  -17.245  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.455
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9335
   Biowin2 (Non-Linear Model)     :   0.9236
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3448  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2615  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.7595
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0372
 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):  9E-011 Pa (6.75E-013 mm Hg)
  Log Koa (Koawin est  ): 22.455
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.33E+004 
       Octanol/air (Koa) model:  7E+009 
   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 = 214.3526 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.599 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): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.267E+007
      Log Koc:  7.722 

 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 = 3.314 (BCF = 2061)
       log Kow used: 5.21 (estimated)

 Volatilization from Water:
    Henry LC:  1.39E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.596E+015  hours   (3.582E+014 days)
    Half-Life from Model Lake : 9.378E+016  hours   (3.907E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              83.33  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    82.62  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       2.27e-006       0.751        1000       
   Water     7.05            900          1000       
   Soil      67.8            1.8e+003     1000       
   Sediment  25.2            8.1e+003     0          
     Persistence Time: 2.43e+003 hr

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