ChemSpider 2D Image | 1-(2-Methyl-1H-indol-3-yl)-2-{4-[3-(4-methylphenyl)-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-yl]-1-piperazinyl}-1,2-ethanedione | C26H24N8O2

1-(2-Methyl-1H-indol-3-yl)-2-{4-[3-(4-methylphenyl)-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-yl]-1-piperazinyl}-1,2-ethanedione

  • Molecular FormulaC26H24N8O2
  • Average mass480.521 Da
  • Monoisotopic mass480.202209 Da
  • ChemSpider ID20964939

More details:

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

1-(2-Methyl-1H-indol-3-yl)-2-{4-[3-(4-methylphenyl)-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-yl]-1-piperazinyl}-1,2-ethandion [German] [ACD/IUPAC Name]
1-(2-Methyl-1H-indol-3-yl)-2-{4-[3-(4-methylphenyl)-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-yl]-1-piperazinyl}-1,2-ethanedione [ACD/IUPAC Name]
1-(2-Méthyl-1H-indol-3-yl)-2-{4-[3-(4-méthylphényl)-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-yl]-1-pipérazinyl}-1,2-éthanedione [French] [ACD/IUPAC Name]
1,2-Ethanedione, 1-(2-methyl-1H-indol-3-yl)-2-[4-[3-(4-methylphenyl)-3H-1,2,3-triazolo[4,5-d]pyrimidin-7-yl]-1-piperazinyl]- [ACD/Index Name]
1-(2-methyl-1H-indol-3-yl)-2-(4-(3-(p-tolyl)-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl)ethane-1,2-dione
923511-90-4 [RN]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 755.7±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 110.1±3.0 kJ/mol
Flash Point: 410.9±35.7 °C
Index of Refraction: 1.764
Molar Refractivity: 135.6±0.5 cm3
#H bond acceptors: 10
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 1.88
ACD/LogD (pH 5.5): 2.62
ACD/BCF (pH 5.5): 56.91
ACD/KOC (pH 5.5): 620.38
ACD/LogD (pH 7.4): 2.64
ACD/BCF (pH 7.4): 59.38
ACD/KOC (pH 7.4): 647.28
Polar Surface Area: 113 Å2
Polarizability: 53.7±0.5 10-24cm3
Surface Tension: 63.6±7.0 dyne/cm
Molar Volume: 328.3±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) =  2.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  720.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  315.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.59E-017  (Modified Grain method)
    Subcooled liquid VP: 4.78E-014 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):  0.288
       log Kow used: 2.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1541.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.10E-028  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.686E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.82  (KowWin est)
  Log Kaw used:  -25.897  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  28.717
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6330
   Biowin2 (Non-Linear Model)     :   0.1004
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6785  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9348  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4399
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.8891
 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):  6.37E-012 Pa (4.78E-014 mm Hg)
  Log Koa (Koawin est  ): 28.717
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.71E+005 
       Octanol/air (Koa) model:  1.28E+016 
   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 = 250.2128 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.513 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  1.177E+006
      Log Koc:  6.071 

 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 = 1.473 (BCF = 29.72)
       log Kow used: 2.82 (estimated)

 Volatilization from Water:
    Henry LC:  3.1E-028 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.14E+024  hours   (1.725E+023 days)
    Half-Life from Model Lake : 4.516E+025  hours   (1.882E+024 days)

 Removal In Wastewater Treatment:
    Total removal:               4.42  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.31  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       3.34e-014       1.03         1000       
   Water     8.25            4.32e+003    1000       
   Soil      91.6            8.64e+003    1000       
   Sediment  0.149           3.89e+004    0          
     Persistence Time: 5.91e+003 hr

Click to predict properties on the Chemicalize site


Advertisement