ChemSpider 2D Image | [4-(3-Benzyl-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-yl)-1-piperazinyl](3,4,5-trimethoxyphenyl)methanone | C25H27N7O4

[4-(3-Benzyl-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-yl)-1-piperazinyl](3,4,5-trimethoxyphenyl)methanone

  • Molecular FormulaC25H27N7O4
  • Average mass489.526 Da
  • Monoisotopic mass489.212463 Da
  • ChemSpider ID21094810

More details:

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

[4-(3-Benzyl-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-yl)-1-piperazinyl](3,4,5-trimethoxyphenyl)methanon [German] [ACD/IUPAC Name]
[4-(3-Benzyl-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-yl)-1-piperazinyl](3,4,5-trimethoxyphenyl)methanone [ACD/IUPAC Name]
[4-(3-Benzyl-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-yl)-1-pipérazinyl](3,4,5-triméthoxyphényl)méthanone [French] [ACD/IUPAC Name]
Methanone, [4-[3-(phenylmethyl)-3H-1,2,3-triazolo[4,5-d]pyrimidin-7-yl]-1-piperazinyl](3,4,5-trimethoxyphenyl)- [ACD/Index Name]
(4-(3-benzyl-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl)(3,4,5-trimethoxyphenyl)methanone
1-{3-benzyl-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-yl}-4-(3,4,5-trimethoxybenzoyl)piperazine
3-benzyl-7-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]-3H-[1,2,3]triazolo[4,5-d]pyrimidine
920347-59-7 [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: 748.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 109.1±3.0 kJ/mol
Flash Point: 406.3±32.9 °C
Index of Refraction: 1.671
Molar Refractivity: 133.6±0.5 cm3
#H bond acceptors: 11
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 1.93
ACD/LogD (pH 5.5): 2.37
ACD/BCF (pH 5.5): 36.48
ACD/KOC (pH 5.5): 446.61
ACD/LogD (pH 7.4): 2.40
ACD/BCF (pH 7.4): 39.47
ACD/KOC (pH 7.4): 483.13
Polar Surface Area: 108 Å2
Polarizability: 53.0±0.5 10-24cm3
Surface Tension: 53.8±7.0 dyne/cm
Molar Volume: 357.3±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) =  1.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  655.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  285.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.35E-015  (Modified Grain method)
    Subcooled liquid VP: 2.56E-012 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):  26.01
       log Kow used: 1.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  448.55 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.82E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.296E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.76  (KowWin est)
  Log Kaw used:  -20.806  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.566
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0432
   Biowin2 (Non-Linear Model)     :   0.9938
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6560  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2951  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0266
   Biowin6 (MITI Non-Linear Model):   0.0032
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5440
 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):  3.41E-010 Pa (2.56E-012 mm Hg)
  Log Koa (Koawin est  ): 22.566
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.79E+003 
       Octanol/air (Koa) model:  9.04E+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 = 215.6874 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.595 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    :  1.11E+006
      Log Koc:  6.045 

 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 = 0.659 (BCF = 4.557)
       log Kow used: 1.76 (estimated)

 Volatilization from Water:
    Henry LC:  3.82E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.391E+019  hours   (1.413E+018 days)
    Half-Life from Model Lake : 3.699E+020  hours   (1.541E+019 days)

 Removal In Wastewater Treatment:
    Total removal:               2.08  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.98  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       1.52e-010       1.19         1000       
   Water     30.2            4.32e+003    1000       
   Soil      69.7            8.64e+003    1000       
   Sediment  0.0952          3.89e+004    0          
     Persistence Time: 2.46e+003 hr

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