Found 150 results

Search term: MF = 'C_{25}H_{17}N_{5}O_{2}'
ChemSpider 2D Image | 2-(5,7-Diphenyl-1,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-1H-isoindole-1,3(2H)-dione | C25H17N5O2

2-(5,7-Diphenyl-1,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-1H-isoindole-1,3(2H)-dione

  • Molecular FormulaC25H17N5O2
  • Average mass419.435 Da
  • Monoisotopic mass419.138214 Da
  • ChemSpider ID4713255

More details:

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

1H-Isoindole-1,3(2H)-dione, 2-(1,7-dihydro-5,7-diphenyl[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)- [ACD/Index Name]
2-(5,7-Diphenyl-1,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-1H-isoindol-1,3(2H)-dion [German] [ACD/IUPAC Name]
2-(5,7-Diphenyl-1,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-1H-isoindole-1,3(2H)-dione [ACD/IUPAC Name]
2-(5,7-Diphényl-1,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-1H-isoindole-1,3(2H)-dione [French] [ACD/IUPAC Name]
1H-Isoindole-1,3(2H)-dione, 2-(4,7-dihydro-5,7-diphenyl[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-
2-(5,7-diphenyl-1,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)isoindole-1,3-dione
2-(5,7-diphenyl-3,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-1H-isoindole-1,3(2H)-dione
2-(5,7-Diphenyl-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-1H-isoindole-1,3(2H)-dione
496798-03-9 [RN]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 614.8±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 91.2±3.0 kJ/mol
    Flash Point: 325.6±34.3 °C
    Index of Refraction: 1.763
    Molar Refractivity: 121.2±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.32
    ACD/LogD (pH 5.5): 3.25
    ACD/BCF (pH 5.5): 174.24
    ACD/KOC (pH 5.5): 1398.99
    ACD/LogD (pH 7.4): 3.25
    ACD/BCF (pH 7.4): 174.24
    ACD/KOC (pH 7.4): 1398.99
    Polar Surface Area: 77 Å2
    Polarizability: 48.1±0.5 10-24cm3
    Surface Tension: 63.5±7.0 dyne/cm
    Molar Volume: 293.9±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) =  3.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  748.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  328.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.99E-018  (Modified Grain method)
    Subcooled liquid VP: 8.17E-015 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):  0.9014
       log Kow used: 3.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.3307 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.21E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.831E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.99  (KowWin est)
  Log Kaw used:  -17.044  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.034
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8040
   Biowin2 (Non-Linear Model)     :   0.6572
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3163  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2524  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.7972
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1040
 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):  1.09E-012 Pa (8.17E-015 mm Hg)
  Log Koa (Koawin est  ): 21.034
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.75E+006 
       Octanol/air (Koa) model:  2.65E+008 
   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 = 155.3903 E-12 cm3/molecule-sec
      Half-Life =     0.069 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.826 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    :  1.192E+006
      Log Koc:  6.076 

 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 = 2.375 (BCF = 237)
       log Kow used: 3.99 (estimated)

 Volatilization from Water:
    Henry LC:  2.21E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.426E+015  hours   (2.261E+014 days)
    Half-Life from Model Lake : 5.919E+016  hours   (2.466E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              29.61  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    29.29  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       0.00047         0.908        1000       
   Water     11              900          1000       
   Soil      86.4            1.8e+003     1000       
   Sediment  2.54            8.1e+003     0          
     Persistence Time: 1.87e+003 hr

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