ChemSpider 2D Image | 5-Methyl-7-phenyl[1,2,4]triazolo[1,5-a]pyrimidin-2-amine | C12H11N5

5-Methyl-7-phenyl[1,2,4]triazolo[1,5-a]pyrimidin-2-amine

  • Molecular FormulaC12H11N5
  • Average mass225.249 Da
  • Monoisotopic mass225.101440 Da
  • ChemSpider ID845521

More details:

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

[1,2,4]Triazolo[1,5-a]pyrimidin-2-amine, 5-methyl-7-phenyl- [ACD/Index Name]
5-Methyl-7-phenyl[1,2,4]triazolo[1,5-a]pyrimidin-2-amin [German] [ACD/IUPAC Name]
5-methyl-7-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
5-Methyl-7-phenyl[1,2,4]triazolo[1,5-a]pyrimidin-2-amine [ACD/IUPAC Name]
5-Méthyl-7-phényl[1,2,4]triazolo[1,5-a]pyrimidin-2-amine [French] [ACD/IUPAC Name]
72966-19-9 [RN]
[72966-19-9] [RN]
2-ylamine
5-Methyl-7-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-
5-Methyl-7-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-ylamine
More...

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

BAS 06760787 [DBID]
MFCD03856667 [DBID]
ZINC00617554 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.741
    Molar Refractivity: 65.0±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 1.38
    ACD/LogD (pH 5.5): 1.79
    ACD/BCF (pH 5.5): 13.38
    ACD/KOC (pH 5.5): 221.88
    ACD/LogD (pH 7.4): 1.79
    ACD/BCF (pH 7.4): 13.58
    ACD/KOC (pH 7.4): 225.17
    Polar Surface Area: 69 Å2
    Polarizability: 25.8±0.5 10-24cm3
    Surface Tension: 58.9±7.0 dyne/cm
    Molar Volume: 161.1±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) =  2.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  409.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  170.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.51E-007  (Modified Grain method)
    Subcooled liquid VP: 4.81E-006 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):  228.3
       log Kow used: 2.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  65931 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.14E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.960E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.52  (KowWin est)
  Log Kaw used:  -11.332  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.852
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5893
   Biowin2 (Non-Linear Model)     :   0.5694
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5136  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3507  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0249
   Biowin6 (MITI Non-Linear Model):   0.0151
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1679
 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):  0.000641 Pa (4.81E-006 mm Hg)
  Log Koa (Koawin est  ): 13.852
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00468 
       Octanol/air (Koa) model:  17.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.145 
       Mackay model           :  0.272 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.4769 E-12 cm3/molecule-sec
      Half-Life =     0.476 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.710 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.208 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.092E+004
      Log Koc:  4.038 

 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 = 1.239 (BCF = 17.33)
       log Kow used: 2.52 (estimated)

 Volatilization from Water:
    Henry LC:  1.14E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.708E+009  hours   (3.212E+008 days)
    Half-Life from Model Lake : 8.409E+010  hours   (3.504E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               3.15  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.05  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       1.14e-006       11.4         1000       
   Water     15.8            900          1000       
   Soil      84              1.8e+003     1000       
   Sediment  0.135           8.1e+003     0          
     Persistence Time: 1.66e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement