ChemSpider 2D Image | N-(2,3-Dihydro-1,4-benzodioxin-6-yl)-4-(pyrazolo[1,5-b]pyridazin-3-yl)-2-pyrimidinamine | C18H14N6O2

N-(2,3-Dihydro-1,4-benzodioxin-6-yl)-4-(pyrazolo[1,5-b]pyridazin-3-yl)-2-pyrimidinamine

  • Molecular FormulaC18H14N6O2
  • Average mass346.343 Da
  • Monoisotopic mass346.117828 Da
  • ChemSpider ID5021835

More details:

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

2-Pyrimidinamine, N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyrazolo[1,5-b]pyridazin-3-yl- [ACD/Index Name]
N-(2,3-Dihydro-1,4-benzodioxin-6-yl)-4-(pyrazolo[1,5-b]pyridazin-3-yl)-2-pyrimidinamin [German] [ACD/IUPAC Name]
N-(2,3-Dihydro-1,4-benzodioxin-6-yl)-4-(pyrazolo[1,5-b]pyridazin-3-yl)-2-pyrimidinamine [ACD/IUPAC Name]
N-(2,3-Dihydro-1,4-benzodioxin-6-yl)-4-(pyrazolo[1,5-b]pyridazin-3-yl)-2-pyrimidinamine [French] [ACD/IUPAC Name]
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(pyrazolo[1,5-b]pyridazin-3-yl)pyrimidin-2-amine
(2,3-Dihydro-benzo[1,4]dioxin-6-yl)-(4-pyrazolo[1,5-b]pyridazin-3-yl-pyrimidin-2-yl)-amine
GW806290X
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL361894/

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.775
Molar Refractivity: 94.8±0.5 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.42
ACD/LogD (pH 5.5): 2.37
ACD/BCF (pH 5.5): 37.25
ACD/KOC (pH 5.5): 463.66
ACD/LogD (pH 7.4): 2.37
ACD/BCF (pH 7.4): 37.27
ACD/KOC (pH 7.4): 463.86
Polar Surface Area: 86 Å2
Polarizability: 37.6±0.5 10-24cm3
Surface Tension: 65.8±7.0 dyne/cm
Molar Volume: 227.0±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) =  2.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  525.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  224.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.36E-011  (Modified Grain method)
    Subcooled liquid VP: 6.01E-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):  35.58
       log Kow used: 2.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.5544 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.01E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.584E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.65  (KowWin est)
  Log Kaw used:  -13.785  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.435
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6127
   Biowin2 (Non-Linear Model)     :   0.6638
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1826  (months      )
   Biowin4 (Primary Survey Model) :   3.3939  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0279
   Biowin6 (MITI Non-Linear Model):   0.0110
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1846
 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):  8.01E-007 Pa (6.01E-009 mm Hg)
  Log Koa (Koawin est  ): 16.435
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.74 
       Octanol/air (Koa) model:  6.68E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 276.5563 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.846 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  320.5
      Log Koc:  2.506 

 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 = 1.340 (BCF = 21.9)
       log Kow used: 2.65 (estimated)

 Volatilization from Water:
    Henry LC:  4.01E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.717E+012  hours   (1.132E+011 days)
    Half-Life from Model Lake : 2.964E+013  hours   (1.235E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               3.60  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.50  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       4.84e-007       0.928        1000       
   Water     13.1            1.44e+003    1000       
   Soil      86.8            2.88e+003    1000       
   Sediment  0.151           1.3e+004     0          
     Persistence Time: 2.48e+003 hr

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