ChemSpider 2D Image | 3-(5-methylisoxazol-3-yl)-6-(2-pyridyl)methyloxy-1,2,4-triazolo(3,4-a)phthalazine | C19H14N6O2

3-(5-methylisoxazol-3-yl)-6-(2-pyridyl)methyloxy-1,2,4-triazolo(3,4-a)phthalazine

  • Molecular FormulaC19H14N6O2
  • Average mass358.353 Da
  • Monoisotopic mass358.117828 Da
  • ChemSpider ID8060804

More details:

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

1,2,4-Triazolo[3,4-a]phthalazine, 3-(5-methyl-3-isoxazolyl)-6-(2-pyridinylmethoxy)- [ACD/Index Name]
3-(5-Méthyl-1,2-oxazol-3-yl)-6-(2-pyridinylméthoxy)[1,2,4]triazolo[3,4-a]phtalazine [French] [ACD/IUPAC Name]
3-(5-Methyl-1,2-oxazol-3-yl)-6-(2-pyridinylmethoxy)[1,2,4]triazolo[3,4-a]phthalazin [German] [ACD/IUPAC Name]
3-(5-Methyl-1,2-oxazol-3-yl)-6-(2-pyridinylmethoxy)[1,2,4]triazolo[3,4-a]phthalazine [ACD/IUPAC Name]
3-(5-methyl-1,2-oxazol-3-yl)-6-(pyridin-2-ylmethoxy)[1,2,4]triazolo[3,4-a]phthalazine
3-(5-methylisoxazol-3-yl)-6-(2-pyridyl)methyloxy-1,2,4-triazolo(3,4-a)phthalazine
3-(5-Methyl-isoxazol-3-yl)-6-(pyridin-2-ylmethoxy)-[1,2,4]triazolo[3,4-a]phthalazine
CHEMBL68684

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: 1.755
Molar Refractivity: 99.2±0.5 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.00
ACD/LogD (pH 5.5): 2.33
ACD/BCF (pH 5.5): 34.42
ACD/KOC (pH 5.5): 437.81
ACD/LogD (pH 7.4): 2.33
ACD/BCF (pH 7.4): 34.54
ACD/KOC (pH 7.4): 439.24
Polar Surface Area: 91 Å2
Polarizability: 39.3±0.5 10-24cm3
Surface Tension: 61.3±7.0 dyne/cm
Molar Volume: 242.2±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):  536.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  229.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.02E-011  (Modified Grain method)
    Subcooled liquid VP: 3.21E-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):  44.09
       log Kow used: 2.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  47.056 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.86E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.160E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.68  (KowWin est)
  Log Kaw used:  -15.119  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.799
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6089
   Biowin2 (Non-Linear Model)     :   0.2905
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0601  (months      )
   Biowin4 (Primary Survey Model) :   3.3206  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1325
   Biowin6 (MITI Non-Linear Model):   0.0034
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4172
 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):  4.28E-007 Pa (3.21E-009 mm Hg)
  Log Koa (Koawin est  ): 17.799
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.01 
       Octanol/air (Koa) model:  1.55E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  73.8301 E-12 cm3/molecule-sec
      Half-Life =     0.145 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.738 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.211E+006
      Log Koc:  6.083 

 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 = 1.362 (BCF = 23.02)
       log Kow used: 2.68 (estimated)

 Volatilization from Water:
    Henry LC:  1.86E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.959E+013  hours   (2.483E+012 days)
    Half-Life from Model Lake : 6.501E+014  hours   (2.709E+013 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       4.28e-008       3.48         1000       
   Water     12.8            1.44e+003    1000       
   Soil      87              2.88e+003    1000       
   Sediment  0.157           1.3e+004     0          
     Persistence Time: 2.5e+003 hr

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