ChemSpider 2D Image | 2-Methyl-7-(2-methyl-2-propanyl)-3-phenylpyrazolo[1,5-a]pyrimidine-5-carboxylic acid | C18H19N3O2

2-Methyl-7-(2-methyl-2-propanyl)-3-phenylpyrazolo[1,5-a]pyrimidine-5-carboxylic acid

  • Molecular FormulaC18H19N3O2
  • Average mass309.362 Da
  • Monoisotopic mass309.147736 Da
  • ChemSpider ID5417711

More details:






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

2-Methyl-7-(2-methyl-2-propanyl)-3-phenylpyrazolo[1,5-a]pyrimidin-5-carbonsäure [German] [ACD/IUPAC Name]
2-Methyl-7-(2-methyl-2-propanyl)-3-phenylpyrazolo[1,5-a]pyrimidine-5-carboxylic acid [ACD/IUPAC Name]
Acide 2-méthyl-7-(2-méthyl-2-propanyl)-3-phénylpyrazolo[1,5-a]pyrimidine-5-carboxylique [French] [ACD/IUPAC Name]
Pyrazolo[1,5-a]pyrimidine-5-carboxylic acid, 7-(1,1-dimethylethyl)-2-methyl-3-phenyl- [ACD/Index Name]
7-(tert-butyl)-2-methyl-3-phenyl-8-hydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid
7-(tert-butyl)-2-methyl-3-phenylpyrazolo[1,5-a]pyrimidine-5-carboxylic acid
7-tert-butyl-2-methyl-3-phenylpyrazolo[1,5-a]pyrimidine-5-carboxylic acid
7-tert-Butyl-2-methyl-3-phenyl-pyrazolo[1,5-a]pyrimidine-5-carboxylic acid
887833-48-9 [RN]
MFCD07636876 [MDL number]
More...

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

    Density: 1.2±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.623
    Molar Refractivity: 89.4±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.54
    ACD/LogD (pH 5.5): 0.42
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.47
    ACD/LogD (pH 7.4): 0.42
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.47
    Polar Surface Area: 67 Å2
    Polarizability: 35.4±0.5 10-24cm3
    Surface Tension: 44.5±7.0 dyne/cm
    Molar Volume: 253.5±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) =  4.84
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  479.01  (Adapted Stein & Brown method)
        Melting Pt (deg C):  202.80  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.23E-009  (Modified Grain method)
        Subcooled liquid VP: 9.27E-008 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):  0.8015
           log Kow used: 4.84 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  13.527 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics-acid
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   4.05E-014  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  6.247E-010 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  4.84  (KowWin est)
      Log Kaw used:  -11.781  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  16.621
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.7760
       Biowin2 (Non-Linear Model)     :   0.8444
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.3384  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.1921  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.3284
       Biowin6 (MITI Non-Linear Model):   0.0776
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.1975
     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):  1.24E-005 Pa (9.27E-008 mm Hg)
      Log Koa (Koawin est  ): 16.621
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.243 
           Octanol/air (Koa) model:  1.03E+004 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.898 
           Mackay model           :  0.951 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  41.6160 E-12 cm3/molecule-sec
          Half-Life =     0.257 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     3.084 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.924 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  476.1
          Log Koc:  2.678 
    
     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 = 0.500 (BCF = 3.162)
           log Kow used: 4.84 (estimated)
    
     Volatilization from Water:
        Henry LC:  4.05E-014 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 2.543E+010  hours   (1.059E+009 days)
        Half-Life from Model Lake : 2.774E+011  hours   (1.156E+010 days)
    
     Removal In Wastewater Treatment:
        Total removal:              72.00  percent
        Total biodegradation:        0.64  percent
        Total sludge adsorption:    71.36  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       3.56e-006       6.17         1000       
       Water     8.86            900          1000       
       Soil      76.9            1.8e+003     1000       
       Sediment  14.3            8.1e+003     0          
         Persistence Time: 2.14e+003 hr
    
    
    
    
                        

    Click to predict properties on the Chemicalize site






    Advertisement