ChemSpider 2D Image | 7-(3,5-Dimethyl-1H-pyrazol-1-yl)-2-methyl-3,5-diphenylpyrazolo[1,5-a]pyrimidine | C24H21N5

7-(3,5-Dimethyl-1H-pyrazol-1-yl)-2-methyl-3,5-diphenylpyrazolo[1,5-a]pyrimidine

  • Molecular FormulaC24H21N5
  • Average mass379.457 Da
  • Monoisotopic mass379.179688 Da
  • ChemSpider ID4091395

More details:

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

7-(3,5-Dimethyl-1H-pyrazol-1-yl)-2-methyl-3,5-diphenylpyrazolo[1,5-a]pyrimidin [German] [ACD/IUPAC Name]
7-(3,5-Dimethyl-1H-pyrazol-1-yl)-2-methyl-3,5-diphenylpyrazolo[1,5-a]pyrimidine [ACD/IUPAC Name]
7-(3,5-Diméthyl-1H-pyrazol-1-yl)-2-méthyl-3,5-diphénylpyrazolo[1,5-a]pyrimidine [French] [ACD/IUPAC Name]
Pyrazolo[1,5-a]pyrimidine, 7-(3,5-dimethyl-1H-pyrazol-1-yl)-2-methyl-3,5-diphenyl- [ACD/Index Name]
7-(3,5-dimethylpyrazol-1-yl)-2-methyl-3,5-diphenylpyrazolo[1,5-a]pyrimidine
7-(3,5-Dimethyl-pyrazol-1-yl)-2-methyl-3,5-diphenyl-pyrazolo[1,5-a]pyrimidine
957006-47-2 [RN]

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

ZINC05321405 [DBID]

    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: 1.680
    Molar Refractivity: 116.9±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.40
    ACD/LogD (pH 5.5): 4.43
    ACD/BCF (pH 5.5): 1370.30
    ACD/KOC (pH 5.5): 6122.55
    ACD/LogD (pH 7.4): 4.43
    ACD/BCF (pH 7.4): 1370.31
    ACD/KOC (pH 7.4): 6122.55
    Polar Surface Area: 48 Å2
    Polarizability: 46.4±0.5 10-24cm3
    Surface Tension: 47.5±7.0 dyne/cm
    Molar Volume: 309.3±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) =  5.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  570.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  245.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.74E-012  (Modified Grain method)
    Subcooled liquid VP: 4.3E-010 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):  0.052
       log Kow used: 5.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.30176 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.82E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.671E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.73  (KowWin est)
  Log Kaw used:  -14.128  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.858
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9871
   Biowin2 (Non-Linear Model)     :   0.9503
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1801  (months      )
   Biowin4 (Primary Survey Model) :   3.1044  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1938
   Biowin6 (MITI Non-Linear Model):   0.0023
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9880
 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):  5.73E-008 Pa (4.3E-010 mm Hg)
  Log Koa (Koawin est  ): 19.858
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  52.3 
       Octanol/air (Koa) model:  1.77E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 289.4495 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.606 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.71E+005
      Log Koc:  5.233 

 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 = 3.715 (BCF = 5188)
       log Kow used: 5.73 (estimated)

 Volatilization from Water:
    Henry LC:  1.82E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.267E+012  hours   (2.611E+011 days)
    Half-Life from Model Lake : 6.836E+013  hours   (2.848E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              90.58  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.82  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       1.79e-006       0.887        1000       
   Water     3.18            1.44e+003    1000       
   Soil      55.5            2.88e+003    1000       
   Sediment  41.3            1.3e+004     0          
     Persistence Time: 4.74e+003 hr

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