ChemSpider 2D Image | 3-(2-Methoxyphenyl)-2,5-dimethyl-N-(2-phenylethyl)pyrazolo[1,5-a]pyrimidin-7-amine | C23H24N4O

3-(2-Methoxyphenyl)-2,5-dimethyl-N-(2-phenylethyl)pyrazolo[1,5-a]pyrimidin-7-amine

  • Molecular FormulaC23H24N4O
  • Average mass372.463 Da
  • Monoisotopic mass372.195007 Da
  • ChemSpider ID3390679

More details:

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

3-(2-Methoxyphenyl)-2,5-dimethyl-N-(2-phenylethyl)pyrazolo[1,5-a]pyrimidin-7-amin [German] [ACD/IUPAC Name]
3-(2-Methoxyphenyl)-2,5-dimethyl-N-(2-phenylethyl)pyrazolo[1,5-a]pyrimidin-7-amine [ACD/IUPAC Name]
3-(2-Méthoxyphényl)-2,5-diméthyl-N-(2-phényléthyl)pyrazolo[1,5-a]pyrimidin-7-amine [French] [ACD/IUPAC Name]
Pyrazolo[1,5-a]pyrimidin-7-amine, 3-(2-methoxyphenyl)-2,5-dimethyl-N-(2-phenylethyl)- [ACD/Index Name]
[3-(2-Methoxy-phenyl)-2,5-dimethyl-pyrazolo[1,5-a]pyrimidin-7-yl]-phenethyl-amine
3-(2-methoxyphenyl)-2,5-dimethyl-N-phenethylpyrazolo[1,5-a]pyrimidin-7-amine
879568-29-3 [RN]
MFCD03460556

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

ZINC03063579 [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: 1.626
    Molar Refractivity: 112.3±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.34
    ACD/LogD (pH 5.5): 4.14
    ACD/BCF (pH 5.5): 755.67
    ACD/KOC (pH 5.5): 3576.03
    ACD/LogD (pH 7.4): 4.31
    ACD/BCF (pH 7.4): 1112.75
    ACD/KOC (pH 7.4): 5265.79
    Polar Surface Area: 51 Å2
    Polarizability: 44.5±0.5 10-24cm3
    Surface Tension: 43.1±7.0 dyne/cm
    Molar Volume: 317.4±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) =  5.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  526.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  224.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.32E-011  (Modified Grain method)
    Subcooled liquid VP: 5.98E-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):  0.09035
       log Kow used: 5.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0693 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.23E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.343E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.50  (KowWin est)
  Log Kaw used:  -12.762  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.262
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7605
   Biowin2 (Non-Linear Model)     :   0.8308
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9804  (months      )
   Biowin4 (Primary Survey Model) :   3.0784  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1992
   Biowin6 (MITI Non-Linear Model):   0.0025
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9188
 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):  7.97E-007 Pa (5.98E-009 mm Hg)
  Log Koa (Koawin est  ): 18.262
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.76 
       Octanol/air (Koa) model:  4.49E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 233.1420 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.551 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.564E+005
      Log Koc:  5.194 

 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 = 3.537 (BCF = 3446)
       log Kow used: 5.50 (estimated)

 Volatilization from Water:
    Henry LC:  4.23E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.671E+011  hours   (1.113E+010 days)
    Half-Life from Model Lake : 2.914E+012  hours   (1.214E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              88.28  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    87.54  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       2.97e-006       1.1          1000       
   Water     4.05            1.44e+003    1000       
   Soil      61.2            2.88e+003    1000       
   Sediment  34.7            1.3e+004     0          
     Persistence Time: 4.29e+003 hr

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