ChemSpider 2D Image | 3-[6-(Dimethylamino)-4-methyl-3-pyridinyl]-N-ethyl-2,5-dimethyl-N-(4-methylbenzyl)pyrazolo[1,5-a]pyrimidin-7-amine | C26H32N6

3-[6-(Dimethylamino)-4-methyl-3-pyridinyl]-N-ethyl-2,5-dimethyl-N-(4-methylbenzyl)pyrazolo[1,5-a]pyrimidin-7-amine

  • Molecular FormulaC26H32N6
  • Average mass428.573 Da
  • Monoisotopic mass428.268860 Da
  • ChemSpider ID9422426

More details:

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

3-[6-(Dimethylamino)-4-methyl-3-pyridinyl]-N-ethyl-2,5-dimethyl-N-(4-methylbenzyl)pyrazolo[1,5-a]pyrimidin-7-amin [German] [ACD/IUPAC Name]
3-[6-(Dimethylamino)-4-methyl-3-pyridinyl]-N-ethyl-2,5-dimethyl-N-(4-methylbenzyl)pyrazolo[1,5-a]pyrimidin-7-amine [ACD/IUPAC Name]
3-[6-(Diméthylamino)-4-méthyl-3-pyridinyl]-N-éthyl-2,5-diméthyl-N-(4-méthylbenzyl)pyrazolo[1,5-a]pyrimidin-7-amine [French] [ACD/IUPAC Name]
3-[6-(dimethylamino)-4-methylpyridin-3-yl]-N-ethyl-2,5-dimethyl-N-(4-methylbenzyl)pyrazolo[1,5-a]pyrimidin-7-amine
Pyrazolo[1,5-a]pyrimidin-7-amine, 3-[6-(dimethylamino)-4-methyl-3-pyridinyl]-N-ethyl-2,5-dimethyl-N-[(4-methylphenyl)methyl]- [ACD/Index Name]
[3-(6-Dimethylamino-4-methyl-pyridin-3-yl)-2,5-dimethyl-pyrazolo[1,5-a]pyrimidin-7-yl]-ethyl-(4-methyl-benzyl)-amine
CHEMBL186033

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

Density: 1.1±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.617
Molar Refractivity: 131.9±0.5 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.55
ACD/LogD (pH 5.5): 4.35
ACD/BCF (pH 5.5): 756.86
ACD/KOC (pH 5.5): 2321.58
ACD/LogD (pH 7.4): 5.16
ACD/BCF (pH 7.4): 4793.58
ACD/KOC (pH 7.4): 14703.67
Polar Surface Area: 50 Å2
Polarizability: 52.3±0.5 10-24cm3
Surface Tension: 39.9±7.0 dyne/cm
Molar Volume: 377.2±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) =  6.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  566.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  243.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.3E-012  (Modified Grain method)
    Subcooled liquid VP: 5.4E-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):  0.007022
       log Kow used: 6.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.1032 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.71E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.847E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.40  (KowWin est)
  Log Kaw used:  -14.819  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.219
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1971
   Biowin2 (Non-Linear Model)     :   0.0011
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2289  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.3605  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5477
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.0477
 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):  7.2E-008 Pa (5.4E-010 mm Hg)
  Log Koa (Koawin est  ): 21.219
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  41.7 
       Octanol/air (Koa) model:  4.06E+008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 357.6969 E-12 cm3/molecule-sec
      Half-Life =     0.030 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.530 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    :  3.493E+005
      Log Koc:  5.543 

 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 = 4.224 (BCF = 1.676e+004)
       log Kow used: 6.40 (estimated)

 Volatilization from Water:
    Henry LC:  3.71E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.267E+013  hours   (1.361E+012 days)
    Half-Life from Model Lake : 3.564E+014  hours   (1.485E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              93.28  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.51  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       9.69e-008       0.718        1000       
   Water     0.859           4.32e+003    1000       
   Soil      56.2            8.64e+003    1000       
   Sediment  42.9            3.89e+004    0          
     Persistence Time: 1.4e+004 hr

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