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ChemSpider 2D Image | 3-(3,4-Dimethoxyphenyl)-2,5-dimethyl-7-(1-pyrrolidinyl)pyrazolo[1,5-a]pyrimidine | C20H24N4O2

3-(3,4-Dimethoxyphenyl)-2,5-dimethyl-7-(1-pyrrolidinyl)pyrazolo[1,5-a]pyrimidine

  • Molecular FormulaC20H24N4O2
  • Average mass352.430 Da
  • Monoisotopic mass352.189911 Da
  • ChemSpider ID4094430

More details:

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

3-(3,4-Dimethoxyphenyl)-2,5-dimethyl-7-(1-pyrrolidinyl)pyrazolo[1,5-a]pyrimidin [German] [ACD/IUPAC Name]
3-(3,4-Dimethoxyphenyl)-2,5-dimethyl-7-(1-pyrrolidinyl)pyrazolo[1,5-a]pyrimidine [ACD/IUPAC Name]
3-(3,4-Diméthoxyphényl)-2,5-diméthyl-7-(1-pyrrolidinyl)pyrazolo[1,5-a]pyrimidine [French] [ACD/IUPAC Name]
Pyrazolo[1,5-a]pyrimidine, 3-(3,4-dimethoxyphenyl)-2,5-dimethyl-7-(1-pyrrolidinyl)- [ACD/Index Name]
1-[3-(3,4-dimethoxyphenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]pyrrolidine
3-(3,4-dimethoxyphenyl)-2,5-dimethyl-7-(pyrrolidin-1-yl)pyrazolo[1,5-a]pyrimidine
3-(3,4-dimethoxyphenyl)-2,5-dimethyl-7-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidine
902022-06-4 [RN]

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

ZINC05058906 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.635
    Molar Refractivity: 100.6±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.91
    ACD/LogD (pH 5.5): 2.49
    ACD/BCF (pH 5.5): 45.75
    ACD/KOC (pH 5.5): 528.82
    ACD/LogD (pH 7.4): 2.52
    ACD/BCF (pH 7.4): 48.31
    ACD/KOC (pH 7.4): 558.40
    Polar Surface Area: 52 Å2
    Polarizability: 39.9±0.5 10-24cm3
    Surface Tension: 44.0±7.0 dyne/cm
    Molar Volume: 280.9±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) =  4.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  488.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  207.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.45E-010  (Modified Grain method)
    Subcooled liquid VP: 5.48E-008 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):  1.311
       log Kow used: 4.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  44.428 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.72E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.282E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.29  (KowWin est)
  Log Kaw used:  -11.818  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.108
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7477
   Biowin2 (Non-Linear Model)     :   0.8072
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8996  (months      )
   Biowin4 (Primary Survey Model) :   3.0684  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1648
   Biowin6 (MITI Non-Linear Model):   0.0227
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6472
 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):  7.31E-006 Pa (5.48E-008 mm Hg)
  Log Koa (Koawin est  ): 16.108
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.411 
       Octanol/air (Koa) model:  3.15E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.937 
       Mackay model           :  0.97 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 249.7301 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.514 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.954 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7376
      Log Koc:  3.868 

 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 = 2.600 (BCF = 397.8)
       log Kow used: 4.29 (estimated)

 Volatilization from Water:
    Henry LC:  3.72E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.955E+010  hours   (1.231E+009 days)
    Half-Life from Model Lake : 3.223E+011  hours   (1.343E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              44.73  percent
    Total biodegradation:        0.44  percent
    Total sludge adsorption:    44.29  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       3.9e-006        1.03         1000       
   Water     8.08            1.44e+003    1000       
   Soil      87.1            2.88e+003    1000       
   Sediment  4.87            1.3e+004     0          
     Persistence Time: 3.01e+003 hr

    Click to predict properties on the Chemicalize site


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