ChemSpider 2D Image | N-Methyl-N-(2-{4-[1-(2-pyrimidinyl)-1H-pyrazol-3-yl]phenoxy}ethyl)-2-pyridinamine | C21H20N6O

N-Methyl-N-(2-{4-[1-(2-pyrimidinyl)-1H-pyrazol-3-yl]phenoxy}ethyl)-2-pyridinamine

  • Molecular FormulaC21H20N6O
  • Average mass372.423 Da
  • Monoisotopic mass372.169861 Da
  • ChemSpider ID4325644

More details:

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

2-Pyridinamine, N-methyl-N-[2-[4-[1-(2-pyrimidinyl)-1H-pyrazol-3-yl]phenoxy]ethyl]- [ACD/Index Name]
N-Methyl-N-(2-{4-[1-(2-pyrimidinyl)-1H-pyrazol-3-yl]phenoxy}ethyl)-2-pyridinamin [German] [ACD/IUPAC Name]
N-Methyl-N-(2-{4-[1-(2-pyrimidinyl)-1H-pyrazol-3-yl]phenoxy}ethyl)-2-pyridinamine [ACD/IUPAC Name]
N-Méthyl-N-(2-{4-[1-(2-pyrimidinyl)-1H-pyrazol-3-yl]phénoxy}éthyl)-2-pyridinamine [French] [ACD/IUPAC Name]
956438-32-7 [RN]
MFCD03012629 [MDL number]
N-METHYL-N-(2-(4-(1-(2-PYRIMIDINYL)-1H-PYRAZOL-3-YL)PHENOXY)ETHYL)-2-PYRIDINAMINE
N-methyl-N-(2-{4-[1-(pyrimidin-2-yl)-1H-pyrazol-3-yl]phenoxy}ethyl)pyridin-2-amine
N-methyl-N-(2-{4-[1-(pyrimidin-2-yl)pyrazol-3-yl]phenoxy}ethyl)pyridin-2-amine
N-methyl-N-(2-pyridinyl)-N-(2-{4-[1-(2-pyrimidinyl)-1H-pyrazol-3-yl]phenoxy}ethyl)amine

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

Bionet1_000018 [DBID]
MixCom2_000055 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 634.3±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 93.8±3.0 kJ/mol
    Flash Point: 337.4±34.3 °C
    Index of Refraction: 1.651
    Molar Refractivity: 110.5±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 1.88
    ACD/LogD (pH 5.5): 1.94
    ACD/BCF (pH 5.5): 10.16
    ACD/KOC (pH 5.5): 96.57
    ACD/LogD (pH 7.4): 2.87
    ACD/BCF (pH 7.4): 86.69
    ACD/KOC (pH 7.4): 824.08
    Polar Surface Area: 69 Å2
    Polarizability: 43.8±0.5 10-24cm3
    Surface Tension: 50.1±7.0 dyne/cm
    Molar Volume: 302.5±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) =  2.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  530.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  226.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.11E-011  (Modified Grain method)
    Subcooled liquid VP: 4.56E-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):  49.38
       log Kow used: 2.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  64.617 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.67E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.086E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.30  (KowWin est)
  Log Kaw used:  -17.564  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.864
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3423
   Biowin2 (Non-Linear Model)     :   0.0200
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8491  (months      )
   Biowin4 (Primary Survey Model) :   3.0808  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1129
   Biowin6 (MITI Non-Linear Model):   0.0031
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6879
 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):  6.08E-007 Pa (4.56E-009 mm Hg)
  Log Koa (Koawin est  ): 19.864
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.93 
       Octanol/air (Koa) model:  1.79E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 144.7869 E-12 cm3/molecule-sec
      Half-Life =     0.074 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.886 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.284E+004
      Log Koc:  4.359 

 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 = 1.069 (BCF = 11.73)
       log Kow used: 2.30 (estimated)

 Volatilization from Water:
    Henry LC:  6.67E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.694E+016  hours   (7.058E+014 days)
    Half-Life from Model Lake : 1.848E+017  hours   (7.7E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               2.64  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.54  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       1.22e-010       1.77         1000       
   Water     17.5            1.44e+003    1000       
   Soil      82.4            2.88e+003    1000       
   Sediment  0.105           1.3e+004     0          
     Persistence Time: 2.19e+003 hr

    Click to predict properties on the Chemicalize site


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