ChemSpider 2D Image | 1-{4-[3-(4-Ethoxyphenyl)-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-yl]-1-piperazinyl}-3-phenyl-1-propanone | C25H27N7O2

1-{4-[3-(4-Ethoxyphenyl)-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-yl]-1-piperazinyl}-3-phenyl-1-propanone

  • Molecular FormulaC25H27N7O2
  • Average mass457.528 Da
  • Monoisotopic mass457.222626 Da
  • ChemSpider ID21094801

More details:

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

1-{4-[3-(4-Ethoxyphenyl)-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-yl]-1-piperazinyl}-3-phenyl-1-propanon [German] [ACD/IUPAC Name]
1-{4-[3-(4-Ethoxyphenyl)-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-yl]-1-piperazinyl}-3-phenyl-1-propanone [ACD/IUPAC Name]
1-{4-[3-(4-Éthoxyphényl)-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-yl]-1-pipérazinyl}-3-phényl-1-propanone [French] [ACD/IUPAC Name]
1-Propanone, 1-[4-[3-(4-ethoxyphenyl)-3H-1,2,3-triazolo[4,5-d]pyrimidin-7-yl]-1-piperazinyl]-3-phenyl- [ACD/Index Name]
1-(4-(3-(4-ethoxyphenyl)-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl)-3-phenylpropan-1-one
1-{4-[3-(4-ethoxyphenyl)-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl}-3-phenylpropan-1-one
3-(4-ethoxyphenyl)-7-[4-(3-phenylpropanoyl)piperazin-1-yl]-3H-[1,2,3]triazolo[4,5-d]pyrimidine
946285-51-4 [RN]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 703.8±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 103.0±3.0 kJ/mol
Flash Point: 379.4±35.7 °C
Index of Refraction: 1.682
Molar Refractivity: 131.2±0.5 cm3
#H bond acceptors: 9
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.07
ACD/LogD (pH 5.5): 3.02
ACD/BCF (pH 5.5): 114.86
ACD/KOC (pH 5.5): 1019.86
ACD/LogD (pH 7.4): 3.05
ACD/BCF (pH 7.4): 122.18
ACD/KOC (pH 7.4): 1084.86
Polar Surface Area: 89 Å2
Polarizability: 52.0±0.5 10-24cm3
Surface Tension: 55.4±7.0 dyne/cm
Molar Volume: 346.2±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) =  3.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  638.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  277.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.19E-014  (Modified Grain method)
    Subcooled liquid VP: 7.24E-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):  1.951
       log Kow used: 3.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  569.12 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.66E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.672E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.32  (KowWin est)
  Log Kaw used:  -21.168  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.488
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8493
   Biowin2 (Non-Linear Model)     :   0.8327
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7681  (months      )
   Biowin4 (Primary Survey Model) :   3.1185  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2074
   Biowin6 (MITI Non-Linear Model):   0.0016
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9942
 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):  9.65E-010 Pa (7.24E-012 mm Hg)
  Log Koa (Koawin est  ): 24.488
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.11E+003 
       Octanol/air (Koa) model:  7.55E+011 
   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 = 151.8358 E-12 cm3/molecule-sec
      Half-Life =     0.070 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.845 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    :  3.981E+006
      Log Koc:  6.600 

 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 = 1.856 (BCF = 71.83)
       log Kow used: 3.32 (estimated)

 Volatilization from Water:
    Henry LC:  1.66E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.544E+019  hours   (3.143E+018 days)
    Half-Life from Model Lake :  8.23E+020  hours   (3.429E+019 days)

 Removal In Wastewater Treatment:
    Total removal:               9.54  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.39  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       1.97e-011       1.69         1000       
   Water     9.59            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  0.525           1.3e+004     0          
     Persistence Time: 2.79e+003 hr

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