Found 2132 results

Search term: MF = 'C_{22}H_{22}N_{6}O'
ChemSpider 2D Image | 7-(4-Methoxyphenyl)-2-(4-phenyl-1-piperazinyl)[1,2,4]triazolo[1,5-a]pyrimidine | C22H22N6O

7-(4-Methoxyphenyl)-2-(4-phenyl-1-piperazinyl)[1,2,4]triazolo[1,5-a]pyrimidine

  • Molecular FormulaC22H22N6O
  • Average mass386.450 Da
  • Monoisotopic mass386.185516 Da
  • ChemSpider ID1215218

More details:

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

[1,2,4]Triazolo[1,5-a]pyrimidine, 7-(4-methoxyphenyl)-2-(4-phenyl-1-piperazinyl)- [ACD/Index Name]
7-(4-Methoxyphenyl)-2-(4-phenyl-1-piperazinyl)[1,2,4]triazolo[1,5-a]pyrimidin [German] [ACD/IUPAC Name]
7-(4-Methoxyphenyl)-2-(4-phenyl-1-piperazinyl)[1,2,4]triazolo[1,5-a]pyrimidine [ACD/IUPAC Name]
7-(4-Méthoxyphényl)-2-(4-phényl-1-pipérazinyl)[1,2,4]triazolo[1,5-a]pyrimidine [French] [ACD/IUPAC Name]
1-[7-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-phenylpiperazine
338403-71-7 [RN]
7-(4-methoxyphenyl)-2-(4-phenylpiperazino)[1,2,4]triazolo[1,5-a]pyrimidine
methyl 4-[2-(4-phenylpiperazino)[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]phenyl ether
MFCD00172136 [MDL number]

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

Bionet1_000814 [DBID]
MLS000546315 [DBID]
SMR000169485 [DBID]
ZINC01384794 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.692
    Molar Refractivity: 113.4±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.00
    ACD/LogD (pH 5.5): 3.63
    ACD/BCF (pH 5.5): 315.22
    ACD/KOC (pH 5.5): 1953.36
    ACD/LogD (pH 7.4): 3.77
    ACD/BCF (pH 7.4): 431.48
    ACD/KOC (pH 7.4): 2673.85
    Polar Surface Area: 59 Å2
    Polarizability: 45.0±0.5 10-24cm3
    Surface Tension: 54.1±7.0 dyne/cm
    Molar Volume: 296.1±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) =  4.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  545.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  233.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.07E-011  (Modified Grain method)
    Subcooled liquid VP: 1.9E-009 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):  0.261
       log Kow used: 4.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  154.13 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.87E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.085E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.86  (KowWin est)
  Log Kaw used:  -14.117  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.977
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4130
   Biowin2 (Non-Linear Model)     :   0.0533
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7994  (months      )
   Biowin4 (Primary Survey Model) :   2.7962  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2423
   Biowin6 (MITI Non-Linear Model):   0.0012
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5268
 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):  2.53E-007 Pa (1.9E-009 mm Hg)
  Log Koa (Koawin est  ): 18.977
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  11.8 
       Octanol/air (Koa) model:  2.33E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 217.8452 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.589 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.251E+005
      Log Koc:  5.352 

 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 = 3.045 (BCF = 1108)
       log Kow used: 4.86 (estimated)

 Volatilization from Water:
    Henry LC:  1.87E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.155E+012  hours   (2.565E+011 days)
    Half-Life from Model Lake : 6.714E+013  hours   (2.798E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              72.78  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    72.13  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       5.51e-007       1.18         1000       
   Water     6.67            1.44e+003    1000       
   Soil      78.4            2.88e+003    1000       
   Sediment  14.9            1.3e+004     0          
     Persistence Time: 3.35e+003 hr

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