ChemSpider 2D Image | N-(4-Methoxyphenyl)-2-methyl-3-phenyl-5-propylpyrazolo[1,5-a]pyrimidin-7-amine | C23H24N4O

N-(4-Methoxyphenyl)-2-methyl-3-phenyl-5-propylpyrazolo[1,5-a]pyrimidin-7-amine

  • Molecular FormulaC23H24N4O
  • Average mass372.463 Da
  • Monoisotopic mass372.195007 Da
  • ChemSpider ID1499328

More details:

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

N-(4-Methoxyphenyl)-2-methyl-3-phenyl-5-propylpyrazolo[1,5-a]pyrimidin-7-amin [German] [ACD/IUPAC Name]
N-(4-Methoxyphenyl)-2-methyl-3-phenyl-5-propylpyrazolo[1,5-a]pyrimidin-7-amine [ACD/IUPAC Name]
N-(4-Méthoxyphényl)-2-méthyl-3-phényl-5-propylpyrazolo[1,5-a]pyrimidin-7-amine [French] [ACD/IUPAC Name]
Pyrazolo[1,5-a]pyrimidin-7-amine, N-(4-methoxyphenyl)-2-methyl-3-phenyl-5-propyl- [ACD/Index Name]
(4-Methoxy-phenyl)-(2-methyl-3-phenyl-5-propyl-pyrazolo[1,5-a]pyrimidin-7-yl)-amine
900280-40-2 [RN]

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

ZINC02353015 [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: 4.97
    ACD/LogD (pH 5.5): 4.18
    ACD/BCF (pH 5.5): 823.25
    ACD/KOC (pH 5.5): 3914.11
    ACD/LogD (pH 7.4): 4.30
    ACD/BCF (pH 7.4): 1096.55
    ACD/KOC (pH 7.4): 5213.48
    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) =  5.95

 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):  0.0372
       log Kow used: 5.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.2838 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.75E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.691E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.95  (KowWin est)
  Log Kaw used:  -12.145  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.095
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7058
   Biowin2 (Non-Linear Model)     :   0.7338
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0553  (months      )
   Biowin4 (Primary Survey Model) :   3.1469  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2402
   Biowin6 (MITI Non-Linear Model):   0.0019
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6266
 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  ): 18.095
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.76 
       Octanol/air (Koa) model:  3.05E+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 = 333.5889 E-12 cm3/molecule-sec
      Half-Life =     0.032 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.086 Min
   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    :  3.569E+004
      Log Koc:  4.553 

 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 = 3.885 (BCF = 7670)
       log Kow used: 5.95 (estimated)

 Volatilization from Water:
    Henry LC:  1.75E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.457E+010  hours   (2.69E+009 days)
    Half-Life from Model Lake : 7.044E+011  hours   (2.935E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              91.93  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.16  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       1.03e-005       0.769        1000       
   Water     2.52            1.44e+003    1000       
   Soil      51.1            2.88e+003    1000       
   Sediment  46.3            1.3e+004     0          
     Persistence Time: 5.14e+003 hr

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