ChemSpider 2D Image | 3-(3,4-Dimethoxyphenyl)-2,5-dimethyl-7-[4-(2-methyl-2-propen-1-yl)-1-piperazinyl]pyrazolo[1,5-a]pyrimidine | C24H31N5O2

3-(3,4-Dimethoxyphenyl)-2,5-dimethyl-7-[4-(2-methyl-2-propen-1-yl)-1-piperazinyl]pyrazolo[1,5-a]pyrimidine

  • Molecular FormulaC24H31N5O2
  • Average mass421.535 Da
  • Monoisotopic mass421.247772 Da
  • ChemSpider ID4088644

More details:

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

3-(3,4-Dimethoxyphenyl)-2,5-dimethyl-7-[4-(2-methyl-2-propen-1-yl)-1-piperazinyl]pyrazolo[1,5-a]pyrimidin [German] [ACD/IUPAC Name]
3-(3,4-Dimethoxyphenyl)-2,5-dimethyl-7-[4-(2-methyl-2-propen-1-yl)-1-piperazinyl]pyrazolo[1,5-a]pyrimidine [ACD/IUPAC Name]
3-(3,4-Diméthoxyphényl)-2,5-diméthyl-7-[4-(2-méthyl-2-propén-1-yl)-1-pipérazinyl]pyrazolo[1,5-a]pyrimidine [French] [ACD/IUPAC Name]
Pyrazolo[1,5-a]pyrimidine, 3-(3,4-dimethoxyphenyl)-2,5-dimethyl-7-[4-(2-methyl-2-propen-1-yl)-1-piperazinyl]- [ACD/Index Name]
1-[3-(3,4-dimethoxyphenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]-4-(2-methylprop-2-en-1-yl)piperazine
3-(3,4-dimethoxyphenyl)-2,5-dimethyl-7-(4-(2-methylallyl)piperazin-1-yl)pyrazolo[1,5-a]pyrimidine
3-(3,4-Dimethoxy-phenyl)-2,5-dimethyl-7-[4-(2-methyl-allyl)-piperazin-1-yl]-pyrazolo[1,5-a]pyrimidine
3-(3,4-dimethoxyphenyl)-2,5-dimethyl-7-[4-(2-methylprop-2-en-1-yl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidine
3-(3,4-dimethoxyphenyl)-2,5-dimethyl-7-[4-(2-methylprop-2-enyl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidine
900895-12-7 [RN]
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    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: 1.609
    Molar Refractivity: 122.6±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.61
    ACD/LogD (pH 5.5): 2.54
    ACD/BCF (pH 5.5): 39.32
    ACD/KOC (pH 5.5): 358.62
    ACD/LogD (pH 7.4): 2.99
    ACD/BCF (pH 7.4): 108.90
    ACD/KOC (pH 7.4): 993.32
    Polar Surface Area: 55 Å2
    Polarizability: 48.6±0.5 10-24cm3
    Surface Tension: 41.1±7.0 dyne/cm
    Molar Volume: 354.2±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) =  4.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  545.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  233.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.1E-011  (Modified Grain method)
    Subcooled liquid VP: 1.94E-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):  4.055
       log Kow used: 4.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  97.267 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.86E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.505E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.39  (KowWin est)
  Log Kaw used:  -14.932  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.322
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5095
   Biowin2 (Non-Linear Model)     :   0.1453
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4921  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6807  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0634
   Biowin6 (MITI Non-Linear Model):   0.0023
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.9227
 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):  2.59E-007 Pa (1.94E-009 mm Hg)
  Log Koa (Koawin est  ): 19.322
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  11.6 
       Octanol/air (Koa) model:  5.15E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 403.2042 E-12 cm3/molecule-sec
      Half-Life =     0.027 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.100 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.148E+004
      Log Koc:  4.712 

 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 = 2.683 (BCF = 481.9)
       log Kow used: 4.39 (estimated)

 Volatilization from Water:
    Henry LC:  2.86E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.203E+013  hours   (1.751E+012 days)
    Half-Life from Model Lake : 4.585E+014  hours   (1.911E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              50.14  percent
    Total biodegradation:        0.48  percent
    Total sludge adsorption:    49.66  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       3.26e-008       0.62         1000       
   Water     3.68            4.32e+003    1000       
   Soil      92              8.64e+003    1000       
   Sediment  4.29            3.89e+004    0          
     Persistence Time: 8.46e+003 hr

    Click to predict properties on the Chemicalize site


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