1-[5-(4-Methylphenyl)-7-phenyl-1,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2,5-pyrrolidinedione

Molecular FormulaC₂₂H₁₉N₅O₂
Average mass385.419 Da
Monoisotopic mass385.153870 Da
ChemSpider ID4677604

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Names and Synonyms

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

1-[5-(4-Methylphenyl)-7-phenyl-1,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2,5-pyrrolidindion [German] [ACD/IUPAC Name]

1-[5-(4-Methylphenyl)-7-phenyl-1,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2,5-pyrrolidinedione [ACD/IUPAC Name]

1-[5-(4-Méthylphényl)-7-phényl-1,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2,5-pyrrolidinedione [French] [ACD/IUPAC Name]

2,5-Pyrrolidinedione, 1-[1,7-dihydro-5-(4-methylphenyl)-7-phenyl[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]- [ACD/Index Name]

2,5-Pyrrolidinedione, 1-[4,7-dihydro-5-(4-methylphenyl)-7-phenyl[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-

1-(7-Phenyl-5-p-tolyl-3,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-pyrrolidine-2,5-dione

1-(7-Phenyl-5-p-tolyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-pyrrolidine-2,5-dione

1-[4-(4-methylphenyl)-2-phenyl-1,5,7,9-tetrazabicyclo[4.3.0]nona-3,5,7 -trien-8-yl]pyrrolidine-2,5-d

1-[4-(4-METHYLPHENYL)-2-PHENYL-1,5,7,9-TETRAZABICYCLO[4.3.0]NONA-3,5,7 -TRIEN-8-YL]PYRROLIDINE-2,5-DIONE

1-[4-(4-methylphenyl)-2-phenyl-1,5,7,9-tetrazabicyclo[4.3.0]nona-3,5,7-trien-8-yl]pyrrolidine-2,5-dione

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Experimental data
Predicted - ACD/Labs
Predicted - EPISuite
Predicted - ChemAxon
Predicted - Mcule

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

Density:	1.4±0.1 g/cm³
Boiling Point:	561.5±60.0 °C at 760 mmHg
Vapour Pressure:	0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization:	84.4±3.0 kJ/mol
Flash Point:	293.4±32.9 °C
Index of Refraction:	1.736
Molar Refractivity:	109.8±0.5 cm³
#H bond acceptors:	7
#H bond donors:	1
#Freely Rotating Bonds:	3
#Rule of 5 Violations:	0

ACD/LogP:	1.36
ACD/LogD (pH 5.5):	1.95
ACD/BCF (pH 5.5):	17.92
ACD/KOC (pH 5.5):	274.62
ACD/LogD (pH 7.4):	1.95
ACD/BCF (pH 7.4):	17.92
ACD/KOC (pH 7.4):	274.62
Polar Surface Area:	77 Å²
Polarizability:	43.5±0.5 10^-24cm³
Surface Tension:	60.1±7.0 dyne/cm
Molar Volume:	273.4±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) =  2.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  701.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  306.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.07E-016  (Modified Grain method)
    Subcooled liquid VP: 1.53E-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):  34.16
       log Kow used: 2.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  267.73 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.04E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.589E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.39  (KowWin est)
  Log Kaw used:  -16.607  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.997
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7468
   Biowin2 (Non-Linear Model)     :   0.4780
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2946  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2280  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6562
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4568
 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):  2.04E-011 Pa (1.53E-013 mm Hg)
  Log Koa (Koawin est  ): 18.997
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.47E+005 
       Octanol/air (Koa) model:  2.44E+006 
   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 = 161.2265 E-12 cm3/molecule-sec
      Half-Life =     0.066 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.796 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    :  9.999E+005
      Log Koc:  6.000 

 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 = 1.142 (BCF = 13.86)
       log Kow used: 2.39 (estimated)

 Volatilization from Water:
    Henry LC:  6.04E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.903E+015  hours   (7.929E+013 days)
    Half-Life from Model Lake : 2.076E+016  hours   (8.65E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               2.82  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.72  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       7.06e-005       0.889        1000       
   Water     17.2            900          1000       
   Soil      82.7            1.8e+003     1000       
   Sediment  0.116           8.1e+003     0          
     Persistence Time: 1.6e+003 hr

Click to predict properties on the Chemicalize site

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1-[5-(4-Methylphenyl)-7-phenyl-1,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2,5-pyrrolidinedione

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