ChemSpider 2D Image | 3-(3,4-Dimethoxyphenyl)-2,5-dimethyl-N-(2-pyridinylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine | C22H23N5O2

3-(3,4-Dimethoxyphenyl)-2,5-dimethyl-N-(2-pyridinylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine

  • Molecular FormulaC22H23N5O2
  • Average mass389.450 Da
  • Monoisotopic mass389.185181 Da
  • ChemSpider ID4087343

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

3-(3,4-Dimethoxyphenyl)-2,5-dimethyl-N-(2-pyridinylmethyl)pyrazolo[1,5-a]pyrimidin-7-amin [German] [ACD/IUPAC Name]
3-(3,4-Dimethoxyphenyl)-2,5-dimethyl-N-(2-pyridinylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine [ACD/IUPAC Name]
3-(3,4-Diméthoxyphényl)-2,5-diméthyl-N-(2-pyridinylméthyl)pyrazolo[1,5-a]pyrimidin-7-amine [French] [ACD/IUPAC Name]
Pyrazolo[1,5-a]pyrimidin-7-amine, 3-(3,4-dimethoxyphenyl)-2,5-dimethyl-N-(2-pyridinylmethyl)- [ACD/Index Name]
[3-(3,4-Dimethoxy-phenyl)-2,5-dimethyl-pyrazolo[1,5-a]pyrimidin-7-yl]-pyridin-2-ylmethyl-amine
3-(3,4-dimethoxyphenyl)-2,5-dimethyl-N-(pyridin-2-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
900879-27-8 [RN]
AC1NJYEM
AGN-PC-0LJ5QU
AKOS001834646
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC05267236 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.638
Molar Refractivity: 112.0±0.5 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.11
ACD/LogD (pH 5.5): 2.28
ACD/BCF (pH 5.5): 28.84
ACD/KOC (pH 5.5): 346.79
ACD/LogD (pH 7.4): 2.44
ACD/BCF (pH 7.4): 41.83
ACD/KOC (pH 7.4): 503.03
Polar Surface Area: 74 Å2
Polarizability: 44.4±0.5 10-24cm3
Surface Tension: 44.8±7.0 dyne/cm
Molar Volume: 311.6±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) =  3.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  543.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  232.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.23E-011  (Modified Grain method)
    Subcooled liquid VP: 2.13E-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):  163.9
       log Kow used: 3.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.926 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.47E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.846E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.09  (KowWin est)
  Log Kaw used:  -16.996  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.086
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5470
   Biowin2 (Non-Linear Model)     :   0.3975
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7235  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1759  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1534
   Biowin6 (MITI Non-Linear Model):   0.0019
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1181
 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):  2.84E-007 Pa (2.13E-009 mm Hg)
  Log Koa (Koawin est  ): 20.086
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  10.6 
       Octanol/air (Koa) model:  2.99E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 243.8515 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.526 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  6.035E+004
      Log Koc:  4.781 

 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 = 1.677 (BCF = 47.57)
       log Kow used: 3.09 (estimated)

 Volatilization from Water:
    Henry LC:  2.47E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.678E+015  hours   (1.949E+014 days)
    Half-Life from Model Lake : 5.103E+016  hours   (2.126E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               6.53  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.40  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       3.21e-010       1.05         1000       
   Water     6.31            4.32e+003    1000       
   Soil      93.5            8.64e+003    1000       
   Sediment  0.224           3.89e+004    0          
     Persistence Time: 6.75e+003 hr




                    

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