ChemSpider 2D Image | N-(3-Methoxyphenyl)-4-(pyrazolo[1,5-b]pyridazin-3-yl)-2-pyrimidinamine | C17H14N6O

N-(3-Methoxyphenyl)-4-(pyrazolo[1,5-b]pyridazin-3-yl)-2-pyrimidinamine

  • Molecular FormulaC17H14N6O
  • Average mass318.333 Da
  • Monoisotopic mass318.122894 Da
  • ChemSpider ID5021827

More details:

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

2-Pyrimidinamine, N-(3-methoxyphenyl)-4-pyrazolo[1,5-b]pyridazin-3-yl- [ACD/Index Name]
N-(3-Methoxyphenyl)-4-(pyrazolo[1,5-b]pyridazin-3-yl)-2-pyrimidinamin [German] [ACD/IUPAC Name]
N-(3-Methoxyphenyl)-4-(pyrazolo[1,5-b]pyridazin-3-yl)-2-pyrimidinamine [ACD/IUPAC Name]
N-(3-Méthoxyphényl)-4-(pyrazolo[1,5-b]pyridazin-3-yl)-2-pyrimidinamine [French] [ACD/IUPAC Name]
(3-Methoxy-phenyl)-(4-pyrazolo[1,5-b]pyridazin-3-yl-pyrimidin-2-yl)-amine
551920-54-8 [RN]
GW810576X
N-(3-methoxyphenyl)-4-(pyrazolo[1,5-b]pyridazin-3-yl)pyrimidin-2-amine
N-(3-methoxyphenyl)-4-pyrazolo[1,5-b]pyridazin-3-yl-2-Pyrimidinamine
PYRAZOLOPYRIDAZINE 1

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.714
Molar Refractivity: 91.1±0.5 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.64
ACD/LogD (pH 5.5): 2.51
ACD/BCF (pH 5.5): 47.74
ACD/KOC (pH 5.5): 553.74
ACD/LogD (pH 7.4): 2.51
ACD/BCF (pH 7.4): 47.76
ACD/KOC (pH 7.4): 553.95
Polar Surface Area: 77 Å2
Polarizability: 36.1±0.5 10-24cm3
Surface Tension: 56.4±7.0 dyne/cm
Molar Volume: 232.2±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) =  2.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  490.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  208.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.43E-010  (Modified Grain method)
    Subcooled liquid VP: 4.76E-008 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):  49.15
       log Kow used: 2.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.2142 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.54E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.628E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.68  (KowWin est)
  Log Kaw used:  -12.201  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.881
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4942
   Biowin2 (Non-Linear Model)     :   0.2368
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3026  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3572  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1148
   Biowin6 (MITI Non-Linear Model):   0.0047
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2976
 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):  6.35E-006 Pa (4.76E-008 mm Hg)
  Log Koa (Koawin est  ): 14.881
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.473 
       Octanol/air (Koa) model:  187 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.945 
       Mackay model           :  0.974 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 263.3703 E-12 cm3/molecule-sec
      Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.241 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.959 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  397.1
      Log Koc:  2.599 

 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 = 1.365 (BCF = 23.15)
       log Kow used: 2.68 (estimated)

 Volatilization from Water:
    Henry LC:  1.54E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.783E+010  hours   (2.826E+009 days)
    Half-Life from Model Lake :   7.4E+011  hours   (3.083E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               3.73  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.62  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       3.27e-006       0.975        1000       
   Water     14.5            900          1000       
   Soil      85.3            1.8e+003     1000       
   Sediment  0.168           8.1e+003     0          
     Persistence Time: 1.71e+003 hr

Click to predict properties on the Chemicalize site


Advertisement