ChemSpider 2D Image | 2-Methyl-3-phenyl-5-propyl-7-(1-pyrrolidinyl)pyrazolo[1,5-a]pyrimidine | C20H24N4

2-Methyl-3-phenyl-5-propyl-7-(1-pyrrolidinyl)pyrazolo[1,5-a]pyrimidine

  • Molecular FormulaC20H24N4
  • Average mass320.431 Da
  • Monoisotopic mass320.200104 Da
  • ChemSpider ID580201

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

2-Methyl-3-phenyl-5-propyl-7-(1-pyrrolidinyl)pyrazolo[1,5-a]pyrimidin [German] [ACD/IUPAC Name]
2-Methyl-3-phenyl-5-propyl-7-(1-pyrrolidinyl)pyrazolo[1,5-a]pyrimidine [ACD/IUPAC Name]
2-Méthyl-3-phényl-5-propyl-7-(1-pyrrolidinyl)pyrazolo[1,5-a]pyrimidine [French] [ACD/IUPAC Name]
Pyrazolo[1,5-a]pyrimidine, 2-methyl-3-phenyl-5-propyl-7-(1-pyrrolidinyl)- [ACD/Index Name]
1-{2-methyl-3-phenyl-5-propylpyrazolo[1,5-a]pyrimidin-7-yl}pyrrolidine
2-methyl-3-phenyl-5-propyl-7-(pyrrolidin-1-yl)pyrazolo[1,5-a]pyrimidine
2-methyl-3-phenyl-5-propyl-7-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidine
2-Methyl-3-phenyl-5-propyl-7-pyrrolidin-1-yl-pyrazolo[1,5-a]pyrimidine
896850-50-3 [RN]
AC1LDGN9
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000083965 [DBID]
SMR000047956 [DBID]
ZINC02232884 [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: 1.648
    Molar Refractivity: 98.2±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.49
    ACD/LogD (pH 5.5): 3.45
    ACD/BCF (pH 5.5): 243.29
    ACD/KOC (pH 5.5): 1743.88
    ACD/LogD (pH 7.4): 3.48
    ACD/BCF (pH 7.4): 259.52
    ACD/KOC (pH 7.4): 1860.20
    Polar Surface Area: 33 Å2
    Polarizability: 38.9±0.5 10-24cm3
    Surface Tension: 45.4±7.0 dyne/cm
    Molar Volume: 269.7±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) =  5.62
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  464.01  (Adapted Stein & Brown method)
        Melting Pt (deg C):  195.79  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  3.52E-009  (Modified Grain method)
        Subcooled liquid VP: 2.2E-007 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):  0.147
           log Kow used: 5.62 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  15.384 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.87E-011  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.010E-008 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  5.62  (KowWin est)
      Log Kaw used:  -9.117  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  14.737
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.6272
       Biowin2 (Non-Linear Model)     :   0.3076
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.1085  (months      )
       Biowin4 (Primary Survey Model) :   2.9652  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.1622
       Biowin6 (MITI Non-Linear Model):   0.0051
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.6204
     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):  2.93E-005 Pa (2.2E-007 mm Hg)
      Log Koa (Koawin est  ): 14.737
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.102 
           Octanol/air (Koa) model:  134 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.787 
           Mackay model           :  0.891 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 221.4725 E-12 cm3/molecule-sec
          Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.580 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.839 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  5.082E+004
          Log Koc:  4.706 
    
     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 = 3.629 (BCF = 4259)
           log Kow used: 5.62 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.87E-011 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 5.605E+007  hours   (2.335E+006 days)
        Half-Life from Model Lake : 6.114E+008  hours   (2.548E+007 days)
    
     Removal In Wastewater Treatment:
        Total removal:              89.62  percent
        Total biodegradation:        0.75  percent
        Total sludge adsorption:    88.86  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       0.000344        1.16         1000       
       Water     3.6             1.44e+003    1000       
       Soil      57.9            2.88e+003    1000       
       Sediment  38.5            1.3e+004     0          
         Persistence Time: 4.49e+003 hr
    
    
    
    
                        

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