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

1-[4-(3-Benzyl-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-yl)-1-piperazinyl]-2-(2-methyl-1H-indol-3-yl)-1,2-ethanedione

  • Molecular FormulaC26H24N8O2
  • Average mass480.521 Da
  • Monoisotopic mass480.202209 Da
  • ChemSpider ID20965743

More details:

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

1,2-Ethanedione, 1-(2-methyl-1H-indol-3-yl)-2-[4-[3-(phenylmethyl)-3H-1,2,3-triazolo[4,5-d]pyrimidin-7-yl]-1-piperazinyl]- [ACD/Index Name]
1-[4-(3-Benzyl-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-yl)-1-piperazinyl]-2-(2-methyl-1H-indol-3-yl)-1,2-ethandion [German] [ACD/IUPAC Name]
1-[4-(3-Benzyl-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-yl)-1-piperazinyl]-2-(2-methyl-1H-indol-3-yl)-1,2-ethanedione [ACD/IUPAC Name]
1-[4-(3-Benzyl-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-yl)-1-pipérazinyl]-2-(2-méthyl-1H-indol-3-yl)-1,2-éthanedione [French] [ACD/IUPAC Name]
1-(4-(3-benzyl-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl)-2-(2-methyl-1H-indol-3-yl)ethane-1,2-dione
920230-80-4 [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: 780.4±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 113.6±3.0 kJ/mol
Flash Point: 425.8±35.7 °C
Index of Refraction: 1.762
Molar Refractivity: 135.7±0.5 cm3
#H bond acceptors: 10
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 0.89
ACD/LogD (pH 5.5): 2.37
ACD/BCF (pH 5.5): 36.54
ACD/KOC (pH 5.5): 447.12
ACD/LogD (pH 7.4): 2.40
ACD/BCF (pH 7.4): 39.53
ACD/KOC (pH 7.4): 483.67
Polar Surface Area: 113 Å2
Polarizability: 53.8±0.5 10-24cm3
Surface Tension: 65.0±7.0 dyne/cm
Molar Volume: 329.1±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) =  2.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  713.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  312.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.41E-017  (Modified Grain method)
    Subcooled liquid VP: 7.4E-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):  0.3216
       log Kow used: 2.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1500.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.33E-025  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.670E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.77  (KowWin est)
  Log Kaw used:  -23.265  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  26.035
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7064
   Biowin2 (Non-Linear Model)     :   0.2748
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7754  (months      )
   Biowin4 (Primary Survey Model) :   3.0082  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5288
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4019
 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):  9.87E-012 Pa (7.4E-014 mm Hg)
  Log Koa (Koawin est  ): 26.035
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.04E+005 
       Octanol/air (Koa) model:  2.66E+013 
   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 = 251.7034 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.510 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    :  1.313E+006
      Log Koc:  6.118 

 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 = 1.430 (BCF = 26.9)
       log Kow used: 2.77 (estimated)

 Volatilization from Water:
    Henry LC:  1.33E-025 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  9.65E+021  hours   (4.021E+020 days)
    Half-Life from Model Lake : 1.053E+023  hours   (4.386E+021 days)

 Removal In Wastewater Treatment:
    Total removal:               4.15  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.04  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       2.09e-011       1.02         1000       
   Water     12.1            1.44e+003    1000       
   Soil      87.7            2.88e+003    1000       
   Sediment  0.179           1.3e+004     0          
     Persistence Time: 2.56e+003 hr

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