ChemSpider 2D Image | 5,7-Dimethyl-6-(2-methylbenzyl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid | C17H17N3O2

5,7-Dimethyl-6-(2-methylbenzyl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid

  • Molecular FormulaC17H17N3O2
  • Average mass295.336 Da
  • Monoisotopic mass295.132080 Da
  • ChemSpider ID13132063

More details:

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

440650-70-4 [RN]
5,7-Dimethyl-6-(2-methylbenzyl)pyrazolo[1,5-a]pyrimidin-3-carbonsäure [German] [ACD/IUPAC Name]
5,7-Dimethyl-6-(2-methylbenzyl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid [ACD/IUPAC Name]
5,7-dimethyl-6-[(2-methylphenyl)methyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
Acide 5,7-diméthyl-6-(2-méthylbenzyl)pyrazolo[1,5-a]pyrimidine-3-carboxylique [French] [ACD/IUPAC Name]
Pyrazolo[1,5-a]pyrimidine-3-carboxylic acid, 5,7-dimethyl-6-[(2-methylphenyl)methyl]- [ACD/Index Name]
[440650-70-4] [RN]
5,7-Dimethyl-6-(2-methylbenzyl)pyrazolo-[1,5-a]pyrimidine-3-carboxylic acid
5,7-Dimethyl-6-(2-methyl-benzyl)-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
5,7-dimethyl-6-[(2-methylphenyl)methyl]-8-hydropyrazolo[1,5-a]pyrimidine-3-carboxylic acid

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

MFCD03019705 [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: 1.645
    Molar Refractivity: 84.5±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.59
    ACD/LogD (pH 5.5): 0.33
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.33
    ACD/LogD (pH 7.4): 0.32
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.31
    Polar Surface Area: 67 Å2
    Polarizability: 33.5±0.5 10-24cm3
    Surface Tension: 46.7±7.0 dyne/cm
    Molar Volume: 232.9±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) =  4.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  464.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  196.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.3E-009  (Modified Grain method)
    Subcooled liquid VP: 2.09E-007 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):  1.83
       log Kow used: 4.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18.559 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 :   2.22E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.008E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.51  (KowWin est)
  Log Kaw used:  -12.042  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.552
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0025
   Biowin2 (Non-Linear Model)     :   0.9720
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3350  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1553  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3202
   Biowin6 (MITI Non-Linear Model):   0.1036
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6126
 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):  2.79E-005 Pa (2.09E-007 mm Hg)
  Log Koa (Koawin est  ): 16.552
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.108 
       Octanol/air (Koa) model:  8.75E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.795 
       Mackay model           :  0.896 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  71.7728 E-12 cm3/molecule-sec
      Half-Life =     0.149 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.788 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.846 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  329.5
      Log Koc:  2.518 

 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: 4.51 (estimated)

 Volatilization from Water:
    Henry LC:  2.22E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.532E+010  hours   (1.888E+009 days)
    Half-Life from Model Lake : 4.944E+011  hours   (2.06E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              56.55  percent
    Total biodegradation:        0.53  percent
    Total sludge adsorption:    56.03  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       9.92e-007       3.58         1000       
   Water     9.98            900          1000       
   Soil      82.4            1.8e+003     1000       
   Sediment  7.66            8.1e+003     0          
     Persistence Time: 1.99e+003 hr

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