ChemSpider 2D Image | 6-Methyl-N-(5-methyl-1H-pyrazol-3-yl)-2-{(2S)-2-[3-(2-pyridinyl)-1,2-oxazol-5-yl]-1-pyrrolidinyl}-4-pyrimidinamine | C21H22N8O

6-Methyl-N-(5-methyl-1H-pyrazol-3-yl)-2-{(2S)-2-[3-(2-pyridinyl)-1,2-oxazol-5-yl]-1-pyrrolidinyl}-4-pyrimidinamine

  • Molecular FormulaC21H22N8O
  • Average mass402.452 Da
  • Monoisotopic mass402.191650 Da
  • ChemSpider ID9490587

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

4-Pyrimidinamine, 6-methyl-N-(5-methyl-1H-pyrazol-3-yl)-2-[(2S)-2-[3-(2-pyridinyl)-5-isoxazolyl]-1-pyrrolidinyl]- [ACD/Index Name]
6-Methyl-N-(5-methyl-1H-pyrazol-3-yl)-2-{(2S)-2-[3-(2-pyridinyl)-1,2-oxazol-5-yl]-1-pyrrolidinyl}-4-pyrimidinamin [German] [ACD/IUPAC Name]
6-Methyl-N-(5-methyl-1H-pyrazol-3-yl)-2-{(2S)-2-[3-(2-pyridinyl)-1,2-oxazol-5-yl]-1-pyrrolidinyl}-4-pyrimidinamine [ACD/IUPAC Name]
6-Méthyl-N-(5-méthyl-1H-pyrazol-3-yl)-2-{(2S)-2-[3-(2-pyridinyl)-1,2-oxazol-5-yl]-1-pyrrolidinyl}-4-pyrimidinamine [French] [ACD/IUPAC Name]
851432-37-6 [RN]
az12253801

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

Density: 1.3±0.1 g/cm3
Boiling Point: 729.8±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 106.5±3.0 kJ/mol
Flash Point: 395.1±35.7 °C
Index of Refraction: 1.669
Molar Refractivity: 111.7±0.3 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.14
ACD/LogD (pH 5.5): 1.19
ACD/BCF (pH 5.5): 1.54
ACD/KOC (pH 5.5): 12.45
ACD/LogD (pH 7.4): 2.74
ACD/BCF (pH 7.4): 54.85
ACD/KOC (pH 7.4): 444.12
Polar Surface Area: 109 Å2
Polarizability: 44.3±0.5 10-24cm3
Surface Tension: 73.3±3.0 dyne/cm
Molar Volume: 299.3±3.0 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) =  2.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  601.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  260.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.81E-013  (Modified Grain method)
    Subcooled liquid VP: 6.73E-011 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):  24.66
       log Kow used: 2.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  25.182 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.78E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.887E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.43  (KowWin est)
  Log Kaw used:  -16.138  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.568
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0717
   Biowin2 (Non-Linear Model)     :   0.0007
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5562  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7149  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5713
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6140
 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):  8.97E-009 Pa (6.73E-011 mm Hg)
  Log Koa (Koawin est  ): 18.568
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  334 
       Octanol/air (Koa) model:  9.08E+005 
   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 = 223.1211 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.575 Hrs
   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    :  2.879E+005
      Log Koc:  5.459 

 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 = 1.174 (BCF = 14.94)
       log Kow used: 2.43 (estimated)

 Volatilization from Water:
    Henry LC:  1.78E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.599E+014  hours   (2.749E+013 days)
    Half-Life from Model Lake : 7.199E+015  hours   (2.999E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               2.91  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.81  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       1.29e-007       1.15         1000       
   Water     13.4            4.32e+003    1000       
   Soil      86.5            8.64e+003    1000       
   Sediment  0.106           3.89e+004    0          
     Persistence Time: 4.44e+003 hr

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