ChemSpider 2D Image | 3-(3,4-Dimethoxyphenyl)-2,5-dimethyl-7-(4-phenyl-1-piperazinyl)pyrazolo[1,5-a]pyrimidine | C26H29N5O2

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

  • Molecular FormulaC26H29N5O2
  • Average mass443.541 Da
  • Monoisotopic mass443.232117 Da
  • ChemSpider ID12254802

More details:

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

3-(3,4-Dimethoxyphenyl)-2,5-dimethyl-7-(4-phenyl-1-piperazinyl)pyrazolo[1,5-a]pyrimidin [German] [ACD/IUPAC Name]
3-(3,4-Dimethoxyphenyl)-2,5-dimethyl-7-(4-phenyl-1-piperazinyl)pyrazolo[1,5-a]pyrimidine [ACD/IUPAC Name]
3-(3,4-Diméthoxyphényl)-2,5-diméthyl-7-(4-phényl-1-pipérazinyl)pyrazolo[1,5-a]pyrimidine [French] [ACD/IUPAC Name]
3-(3,4-dimethoxyphenyl)-2,5-dimethyl-7-(4-phenylpiperazin-1-yl)pyrazolo[1,5-a]pyrimidine
Pyrazolo[1,5-a]pyrimidine, 3-(3,4-dimethoxyphenyl)-2,5-dimethyl-7-(4-phenyl-1-piperazinyl)- [ACD/Index Name]
1-[3-(3,4-dimethoxyphenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]-4-phenylpiperazine
3-(3,4-Dimethoxy-phenyl)-2,5-dimethyl-7-(4-phenyl-piperazin-1-yl)-pyrazolo[1,5-a]pyrimidine
4-[2,5-dimethyl-7-(4-phenylpiperazinyl)(8-hydropyrazolo[1,5-a]pyrimidin-3-yl)]-1,2-dimethoxybenzene
890631-93-3 [RN]

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: 1.641
Molar Refractivity: 129.6±0.5 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.84
ACD/LogD (pH 5.5): 3.32
ACD/BCF (pH 5.5): 188.47
ACD/KOC (pH 5.5): 1414.41
ACD/LogD (pH 7.4): 3.39
ACD/BCF (pH 7.4): 220.55
ACD/KOC (pH 7.4): 1655.18
Polar Surface Area: 55 Å2
Polarizability: 51.4±0.5 10-24cm3
Surface Tension: 45.7±7.0 dyne/cm
Molar Volume: 359.5±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) =  5.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  586.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  253.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.29E-013  (Modified Grain method)
    Subcooled liquid VP: 1.62E-010 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):  0.06775
       log Kow used: 5.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0169 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.26E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.557E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.13  (KowWin est)
  Log Kaw used:  -14.875  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.005
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6271
   Biowin2 (Non-Linear Model)     :   0.4291
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4654  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6539  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1500
   Biowin6 (MITI Non-Linear Model):   0.0013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.9810
 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):  2.16E-008 Pa (1.62E-010 mm Hg)
  Log Koa (Koawin est  ): 20.005
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  139 
       Octanol/air (Koa) model:  2.48E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 423.5368 E-12 cm3/molecule-sec
      Half-Life =     0.025 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.183 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.847E+004
      Log Koc:  4.685 

 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 = 3.252 (BCF = 1786)
       log Kow used: 5.13 (estimated)

 Volatilization from Water:
    Henry LC:  3.26E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.782E+013  hours   (1.576E+012 days)
    Half-Life from Model Lake : 4.126E+014  hours   (1.719E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              81.42  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    80.72  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       4.26e-007       0.606        1000       
   Water     2.67            4.32e+003    1000       
   Soil      80.1            8.64e+003    1000       
   Sediment  17.3            3.89e+004    0          
     Persistence Time: 9.83e+003 hr

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