ChemSpider 2D Image | 7-(4-Methoxyphenyl)-2-methyl-3,5-diphenyl-6,7-dihydropyrazolo[1,5-a]pyrimidine | C26H23N3O

7-(4-Methoxyphenyl)-2-methyl-3,5-diphenyl-6,7-dihydropyrazolo[1,5-a]pyrimidine

  • Molecular FormulaC26H23N3O
  • Average mass393.480 Da
  • Monoisotopic mass393.184113 Da
  • ChemSpider ID2908362

More details:

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

7-(4-Methoxyphenyl)-2-methyl-3,5-diphenyl-6,7-dihydropyrazolo[1,5-a]pyrimidin [German] [ACD/IUPAC Name]
7-(4-Methoxyphenyl)-2-methyl-3,5-diphenyl-6,7-dihydropyrazolo[1,5-a]pyrimidine [ACD/IUPAC Name]
7-(4-Méthoxyphényl)-2-méthyl-3,5-diphényl-6,7-dihydropyrazolo[1,5-a]pyrimidine [French] [ACD/IUPAC Name]
Pyrazolo[1,5-a]pyrimidine, 6,7-dihydro-7-(4-methoxyphenyl)-2-methyl-3,5-diphenyl- [ACD/Index Name]
4-methoxy-1-(2-methyl-3,5-diphenyl(6,7,8-trihydropyrazolo[1,5-a]pyrimidin-7-yl))benzene
7-(4-Methoxy-phenyl)-2-methyl-3,5-diphenyl-6,7-dihydro-pyrazolo[1,5-a]pyrimidine
726199-65-1 [RN]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 583.1±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 83.9±3.0 kJ/mol
    Flash Point: 306.4±30.1 °C
    Index of Refraction: 1.644
    Molar Refractivity: 120.7±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.69
    ACD/LogD (pH 5.5): 5.05
    ACD/BCF (pH 5.5): 4044.93
    ACD/KOC (pH 5.5): 13105.59
    ACD/LogD (pH 7.4): 5.08
    ACD/BCF (pH 7.4): 4242.55
    ACD/KOC (pH 7.4): 13745.85
    Polar Surface Area: 39 Å2
    Polarizability: 47.9±0.5 10-24cm3
    Surface Tension: 44.8±7.0 dyne/cm
    Molar Volume: 333.3±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) =  6.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  541.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  232.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.39E-011  (Modified Grain method)
    Subcooled liquid VP: 2.36E-009 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):  0.004417
       log Kow used: 6.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0021612 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.41E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.629E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.89  (KowWin est)
  Log Kaw used:  -7.856  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.746
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0030
   Biowin2 (Non-Linear Model)     :   0.9791
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2407  (months      )
   Biowin4 (Primary Survey Model) :   3.2984  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0964
   Biowin6 (MITI Non-Linear Model):   0.0067
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4238
 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):  3.15E-007 Pa (2.36E-009 mm Hg)
  Log Koa (Koawin est  ): 14.746
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.53 
       Octanol/air (Koa) model:  137 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  74.3253 E-12 cm3/molecule-sec
      Half-Life =     0.144 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.727 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.138E+006
      Log Koc:  6.854 

 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 = 4.603 (BCF = 4.006e+004)
       log Kow used: 6.89 (estimated)

 Volatilization from Water:
    Henry LC:  3.41E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.406E+006  hours   (1.419E+005 days)
    Half-Life from Model Lake : 3.715E+007  hours   (1.548E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              93.79  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.01  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       0.0276          3.45         1000       
   Water     1.57            1.44e+003    1000       
   Soil      33.4            2.88e+003    1000       
   Sediment  65              1.3e+004     0          
     Persistence Time: 4.77e+003 hr

    Click to predict properties on the Chemicalize site


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