ChemSpider 2D Image | 3-Phenyl-5-propyl-7-(1-pyrrolidinyl)pyrazolo[1,5-a]pyrimidine | C19H22N4

3-Phenyl-5-propyl-7-(1-pyrrolidinyl)pyrazolo[1,5-a]pyrimidine

  • Molecular FormulaC19H22N4
  • Average mass306.405 Da
  • Monoisotopic mass306.184448 Da
  • ChemSpider ID4156589

More details:

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

3-Phenyl-5-propyl-7-(1-pyrrolidinyl)pyrazolo[1,5-a]pyrimidin [German] [ACD/IUPAC Name]
3-Phenyl-5-propyl-7-(1-pyrrolidinyl)pyrazolo[1,5-a]pyrimidine [ACD/IUPAC Name]
3-Phényl-5-propyl-7-(1-pyrrolidinyl)pyrazolo[1,5-a]pyrimidine [French] [ACD/IUPAC Name]
Pyrazolo[1,5-a]pyrimidine, 3-phenyl-5-propyl-7-(1-pyrrolidinyl)- [ACD/Index Name]
1-{3-phenyl-5-propylpyrazolo[1,5-a]pyrimidin-7-yl}pyrrolidine
3-phenyl-5-propyl-7-(pyrrolidin-1-yl)pyrazolo[1,5-a]pyrimidine
3-phenyl-5-propyl-7-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidine
3-Phenyl-5-propyl-7-pyrrolidin-1-yl-pyrazolo[1,5-a]pyrimidine
900258-19-7 [RN]

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

ZINC05205464 [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: 1.658
    Molar Refractivity: 93.7±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.03
    ACD/LogD (pH 5.5): 3.14
    ACD/BCF (pH 5.5): 141.77
    ACD/KOC (pH 5.5): 1195.41
    ACD/LogD (pH 7.4): 3.15
    ACD/BCF (pH 7.4): 146.59
    ACD/KOC (pH 7.4): 1236.11
    Polar Surface Area: 33 Å2
    Polarizability: 37.2±0.5 10-24cm3
    Surface Tension: 47.7±7.0 dyne/cm
    Molar Volume: 254.5±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) =  5.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  452.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  190.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.91E-009  (Modified Grain method)
    Subcooled liquid VP: 4.28E-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):  0.5217
       log Kow used: 5.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  49.315 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.70E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.113E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.08  (KowWin est)
  Log Kaw used:  -9.158  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.238
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5792
   Biowin2 (Non-Linear Model)     :   0.2334
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2144  (months      )
   Biowin4 (Primary Survey Model) :   3.0540  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1537
   Biowin6 (MITI Non-Linear Model):   0.0064
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3440
 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):  5.71E-005 Pa (4.28E-007 mm Hg)
  Log Koa (Koawin est  ): 14.238
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0526 
       Octanol/air (Koa) model:  42.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.655 
       Mackay model           :  0.808 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 221.3365 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): 0.731 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.074E+004
      Log Koc:  4.488 

 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 = 3.208 (BCF = 1614)
       log Kow used: 5.08 (estimated)

 Volatilization from Water:
    Henry LC:  1.7E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.029E+007  hours   (2.512E+006 days)
    Half-Life from Model Lake : 6.577E+008  hours   (2.74E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              80.08  percent
    Total biodegradation:        0.69  percent
    Total sludge adsorption:    79.39  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       0.000232        1.16         1000       
   Water     5.86            1.44e+003    1000       
   Soil      72.9            2.88e+003    1000       
   Sediment  21.3            1.3e+004     0          
     Persistence Time: 3.58e+003 hr

    Click to predict properties on the Chemicalize site


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