ChemSpider 2D Image | 3-(2-Methylpyrazolo[1,5-a]pyrimidin-7-yl)aniline | C13H12N4

3-(2-Methylpyrazolo[1,5-a]pyrimidin-7-yl)aniline

  • Molecular FormulaC13H12N4
  • Average mass224.261 Da
  • Monoisotopic mass224.106201 Da
  • ChemSpider ID12905472

More details:






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

3-(2-Methylpyrazolo[1,5-a]pyrimidin-7-yl)anilin [German] [ACD/IUPAC Name]
3-(2-Methylpyrazolo[1,5-a]pyrimidin-7-yl)aniline [ACD/IUPAC Name]
3-(2-Méthylpyrazolo[1,5-a]pyrimidin-7-yl)aniline [French] [ACD/IUPAC Name]
3-{2-methylpyrazolo[1,5-a]pyrimidin-7-yl}aniline
931998-19-5 [RN]
Benzenamine, 3-(2-methylpyrazolo[1,5-a]pyrimidin-7-yl)- [ACD/Index Name]
{[7-(3-aminophenyl)-2-methyl]pyrazolo[1,5-a]pyrimidin-3-yl}
3-(2-methyl-8-hydropyrazolo[1,5-a]pyrimidin-7-yl)phenylamine
AGN-PC-02PGZO
AKOS000207560
More...

    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: 1.699
    Molar Refractivity: 66.6±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 1.08
    ACD/LogD (pH 5.5): 1.64
    ACD/BCF (pH 5.5): 10.31
    ACD/KOC (pH 5.5): 184.46
    ACD/LogD (pH 7.4): 1.64
    ACD/BCF (pH 7.4): 10.38
    ACD/KOC (pH 7.4): 185.83
    Polar Surface Area: 56 Å2
    Polarizability: 26.4±0.5 10-24cm3
    Surface Tension: 52.9±7.0 dyne/cm
    Molar Volume: 172.5±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) =  2.13
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  404.34  (Adapted Stein & Brown method)
        Melting Pt (deg C):  167.91  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  2.19E-007  (Modified Grain method)
        Subcooled liquid VP: 6.52E-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):  496.9
           log Kow used: 2.13 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  9011.9 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aromatic Amines
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   2.75E-013  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.301E-010 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.13  (KowWin est)
      Log Kaw used:  -10.949  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  13.079
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.4617
       Biowin2 (Non-Linear Model)     :   0.1816
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.4938  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.3473  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.0138
       Biowin6 (MITI Non-Linear Model):   0.0175
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.4815
     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):  0.000869 Pa (6.52E-006 mm Hg)
      Log Koa (Koawin est  ): 13.079
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.00345 
           Octanol/air (Koa) model:  2.94 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.111 
           Mackay model           :  0.216 
           Octanol/air (Koa) model:  0.996 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 258.8890 E-12 cm3/molecule-sec
          Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    29.747 Min
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.164 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  197.8
          Log Koc:  2.296 
    
     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 = 0.939 (BCF = 8.69)
           log Kow used: 2.13 (estimated)
    
     Volatilization from Water:
        Henry LC:  2.75E-013 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 3.188E+009  hours   (1.328E+008 days)
        Half-Life from Model Lake : 3.478E+010  hours   (1.449E+009 days)
    
     Removal In Wastewater Treatment:
        Total removal:               2.38  percent
        Total biodegradation:        0.10  percent
        Total sludge adsorption:     2.29  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       2.92e-006       0.991        1000       
       Water     20.8            900          1000       
       Soil      79.1            1.8e+003     1000       
       Sediment  0.0946          8.1e+003     0          
         Persistence Time: 1.49e+003 hr
    
    
    
    
                        

    Click to predict properties on the Chemicalize site






    Advertisement