ChemSpider 2D Image | 2-[4-(Diphenylmethyl)-1-piperazinyl]-6-(4-methoxyphenyl)[1,2,4]triazolo[1,5-a]pyrimidin-7-amine | C29H29N7O

2-[4-(Diphenylmethyl)-1-piperazinyl]-6-(4-methoxyphenyl)[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

  • Molecular FormulaC29H29N7O
  • Average mass491.587 Da
  • Monoisotopic mass491.243347 Da
  • ChemSpider ID2045477

More details:

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

[1,2,4]Triazolo[1,5-a]pyrimidin-7-amine, 2-[4-(diphenylmethyl)-1-piperazinyl]-6-(4-methoxyphenyl)- [ACD/Index Name]
2-[4-(Diphenylmethyl)-1-piperazinyl]-6-(4-methoxyphenyl)[1,2,4]triazolo[1,5-a]pyrimidin-7-amin [German] [ACD/IUPAC Name]
2-[4-(Diphenylmethyl)-1-piperazinyl]-6-(4-methoxyphenyl)[1,2,4]triazolo[1,5-a]pyrimidin-7-amine [ACD/IUPAC Name]
2-[4-(Diphénylméthyl)-1-pipérazinyl]-6-(4-méthoxyphényl)[1,2,4]triazolo[1,5-a]pyrimidin-7-amine [French] [ACD/IUPAC Name]
2-(4-benzhydrylpiperazino)-6-(4-methoxyphenyl)[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
2-(4-benzhydrylpiperazino)-6-(4-methoxyphenyl)[1,2,4]triazolo[1,5-a]pyrimidin-7-ylamine
2-[4-(diphenylmethyl)piperazin-1-yl]-6-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
337928-43-5 [RN]
MFCD00139053 [MDL number]

    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: 1.697
    Molar Refractivity: 145.1±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.03
    ACD/LogD (pH 5.5): 3.43
    ACD/BCF (pH 5.5): 161.59
    ACD/KOC (pH 5.5): 842.38
    ACD/LogD (pH 7.4): 4.10
    ACD/BCF (pH 7.4): 760.28
    ACD/KOC (pH 7.4): 3963.43
    Polar Surface Area: 85 Å2
    Polarizability: 57.5±0.5 10-24cm3
    Surface Tension: 55.0±7.0 dyne/cm
    Molar Volume: 376.6±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) =  5.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  676.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  295.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.81E-016  (Modified Grain method)
    Subcooled liquid VP: 6.95E-013 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):  0.3262
       log Kow used: 5.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  20.176 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Aromatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.84E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.350E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.16  (KowWin est)
  Log Kaw used:  -20.124  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  25.284
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2573
   Biowin2 (Non-Linear Model)     :   0.0112
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4541  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5410  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6897
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.9351
 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):  9.27E-011 Pa (6.95E-013 mm Hg)
  Log Koa (Koawin est  ): 25.284
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.24E+004 
       Octanol/air (Koa) model:  4.72E+012 
   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 = 269.7930 E-12 cm3/molecule-sec
      Half-Life =     0.040 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.545 Min
   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    :  1.19E+008
      Log Koc:  8.076 

 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 = 3.270 (BCF = 1863)
       log Kow used: 5.16 (estimated)

 Volatilization from Water:
    Henry LC:  1.84E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.055E+018  hours   (2.94E+017 days)
    Half-Life from Model Lake : 7.696E+019  hours   (3.207E+018 days)

 Removal In Wastewater Treatment:
    Total removal:              82.17  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    81.46  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       7.12e-010       0.952        1000       
   Water     2.62            4.32e+003    1000       
   Soil      79.4            8.64e+003    1000       
   Sediment  18              3.89e+004    0          
     Persistence Time: 9.92e+003 hr

    Click to predict properties on the Chemicalize site


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