ChemSpider 2D Image | 6-Chloro-3-(5-methyl-3-isoxazolyl)-1,2,4-triazolo[3,4-a]phthalazine | C13H8ClN5O

6-Chloro-3-(5-methyl-3-isoxazolyl)-1,2,4-triazolo[3,4-a]phthalazine

  • Molecular FormulaC13H8ClN5O
  • Average mass285.689 Da
  • Monoisotopic mass285.041748 Da
  • ChemSpider ID13414343

More details:

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

1,2,4-Triazolo[3,4-a]phthalazine, 6-chloro-3-(5-methyl-3-isoxazolyl)- [ACD/Index Name]
215874-89-8 [RN]
3-{6-chloro-[1,2,4]triazolo[3,4-a]phthalazin-3-yl}-5-methyl-1,2-oxazole
6-Chlor-3-(5-methyl-1,2-oxazol-3-yl)[1,2,4]triazolo[3,4-a]phthalazin [German] [ACD/IUPAC Name]
6-Chloro-3-(5-méthyl-1,2-oxazol-3-yl)[1,2,4]triazolo[3,4-a]phtalazine [French] [ACD/IUPAC Name]
6-Chloro-3-(5-methyl-1,2-oxazol-3-yl)[1,2,4]triazolo[3,4-a]phthalazine [ACD/IUPAC Name]
6-Chloro-3-(5-methyl-3-isoxazolyl)-1,2,4-triazolo[3,4-a]phthalazine
3-(6-Chloro-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)-5-methylisoxazole
5-(4-chlorophenyl)furan-2-carbonyl chloride
6-chloro-3-(5-methylisoxazol-3-yl)-1,2,4-triazolo[3,4-a]phthalazine
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.7±0.0 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.807
    Molar Refractivity: 74.2±0.0 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 2.52
    ACD/LogD (pH 5.5): 2.52
    ACD/BCF (pH 5.5): 48.13
    ACD/KOC (pH 5.5): 557.00
    ACD/LogD (pH 7.4): 2.52
    ACD/BCF (pH 7.4): 48.13
    ACD/KOC (pH 7.4): 557.00
    Polar Surface Area: 69 Å2
    Polarizability: 29.4±0.0 10-24cm3
    Surface Tension: 65.6±0.0 dyne/cm
    Molar Volume: 172.4±0.0 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) =  2.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  442.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  185.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.62E-008  (Modified Grain method)
    Subcooled liquid VP: 7.72E-007 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):  13.35
       log Kow used: 2.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  581.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.52E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.562E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.27  (KowWin est)
  Log Kaw used:  -9.207  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.477
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4838
   Biowin2 (Non-Linear Model)     :   0.0768
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2864  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2017  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0491
   Biowin6 (MITI Non-Linear Model):   0.0065
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4151
 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):  0.000103 Pa (7.72E-007 mm Hg)
  Log Koa (Koawin est  ): 11.477
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0291 
       Octanol/air (Koa) model:  0.0736 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.513 
       Mackay model           :  0.7 
       Octanol/air (Koa) model:  0.855 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  45.1933 E-12 cm3/molecule-sec
      Half-Life =     0.237 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.840 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.606 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.853E+004
      Log Koc:  4.836 

 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 = 1.046 (BCF = 11.12)
       log Kow used: 2.27 (estimated)

 Volatilization from Water:
    Henry LC:  1.52E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.511E+007  hours   (2.713E+006 days)
    Half-Life from Model Lake : 7.102E+008  hours   (2.959E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.59  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.49  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       0.000325        5.68         1000       
   Water     18.7            900          1000       
   Soil      81.2            1.8e+003     1000       
   Sediment  0.104           8.1e+003     0          
     Persistence Time: 1.55e+003 hr

    Click to predict properties on the Chemicalize site


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