ChemSpider 2D Image | 5,7-Dimethyl-2-p-tolyl-pyrazolo[1,5-a]pyrimidine | C15H15N3

5,7-Dimethyl-2-p-tolyl-pyrazolo[1,5-a]pyrimidine

  • Molecular FormulaC15H15N3
  • Average mass237.300 Da
  • Monoisotopic mass237.126602 Da
  • ChemSpider ID666164

More details:






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

5,7-Dimethyl-2-(4-methylphenyl)pyrazolo[1,5-a]pyrimidin [German] [ACD/IUPAC Name]
5,7-Dimethyl-2-(4-methylphenyl)pyrazolo[1,5-a]pyrimidine [ACD/IUPAC Name]
5,7-Diméthyl-2-(4-méthylphényl)pyrazolo[1,5-a]pyrimidine [French] [ACD/IUPAC Name]
5,7-Dimethyl-2-p-tolyl-pyrazolo[1,5-a]pyrimidine
Pyrazolo[1,5-a]pyrimidine, 5,7-dimethyl-2-(4-methylphenyl)- [ACD/Index Name]
331422-54-9 [RN]
5,7-DIMETHYL-2-P-TOLYLPYRAZOLO[1,5-A]PYRIMIDINE
AC1LFXXG
AGN-PC-0JW1PN
CHEMBL1492665
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AF-886/30523058 [DBID]
BAS 00393323 [DBID]
BIM-0030062.P001 [DBID]
CBMicro_029988 [DBID]
ZINC00233463 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.632
Molar Refractivity: 73.5±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.46
ACD/LogD (pH 5.5): 3.34
ACD/BCF (pH 5.5): 203.14
ACD/KOC (pH 5.5): 1561.42
ACD/LogD (pH 7.4): 3.34
ACD/BCF (pH 7.4): 203.16
ACD/KOC (pH 7.4): 1561.57
Polar Surface Area: 30 Å2
Polarizability: 29.2±0.5 10-24cm3
Surface Tension: 40.5±7.0 dyne/cm
Molar Volume: 206.2±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) =  4.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  384.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  150.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1E-006  (Modified Grain method)
    Subcooled liquid VP: 1.92E-005 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):  8.091
       log Kow used: 4.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  72.084 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.49E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.859E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.14  (KowWin est)
  Log Kaw used:  -7.411  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.551
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7986
   Biowin2 (Non-Linear Model)     :   0.7974
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4502  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2998  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1798
   Biowin6 (MITI Non-Linear Model):   0.0640
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8518
 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):  0.00256 Pa (1.92E-005 mm Hg)
  Log Koa (Koawin est  ): 11.551
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00117 
       Octanol/air (Koa) model:  0.0873 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0406 
       Mackay model           :  0.0857 
       Octanol/air (Koa) model:  0.875 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 132.9064 E-12 cm3/molecule-sec
      Half-Life =     0.080 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.966 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0632 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1917
      Log Koc:  3.283 

 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 = 2.488 (BCF = 307.6)
       log Kow used: 4.14 (estimated)

 Volatilization from Water:
    Henry LC:  9.49E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.504E+005  hours   (3.96E+004 days)
    Half-Life from Model Lake : 1.037E+007  hours   (4.32E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              36.84  percent
    Total biodegradation:        0.37  percent
    Total sludge adsorption:    36.46  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       0.00654         1.93         1000       
   Water     11.2            900          1000       
   Soil      85.1            1.8e+003     1000       
   Sediment  3.67            8.1e+003     0          
     Persistence Time: 1.8e+003 hr




                    

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