ChemSpider 2D Image | 3-(5-Chloro-2-methoxyphenyl)[1,2,4]triazolo[3,4-a]phthalazine | C16H11ClN4O

3-(5-Chloro-2-methoxyphenyl)[1,2,4]triazolo[3,4-a]phthalazine

  • Molecular FormulaC16H11ClN4O
  • Average mass310.738 Da
  • Monoisotopic mass310.062134 Da
  • ChemSpider ID4465935

More details:

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

1,2,4-Triazolo[3,4-a]phthalazine, 3-(5-chloro-2-methoxyphenyl)- [ACD/Index Name]
3-(5-Chlor-2-methoxyphenyl)[1,2,4]triazolo[3,4-a]phthalazin [German] [ACD/IUPAC Name]
3-(5-Chloro-2-méthoxyphényl)[1,2,4]triazolo[3,4-a]phtalazine [French] [ACD/IUPAC Name]
3-(5-Chloro-2-methoxyphenyl)[1,2,4]triazolo[3,4-a]phthalazine [ACD/IUPAC Name]
3-(5-chloro-2-methoxyphenyl)-[1,2,4]triazolo[3,4-a]phthalazine
3-(5-Chloro-2-methoxy-phenyl)-[1,2,4]triazolo[3,4-a]phthalazine
4-chloro-2-(7-hydro-1,2,4-triazolo[3,4-a]phthalazin-8-yl)-1-methoxybenzene
893769-36-3 [RN]

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

A4086/0174189 [DBID]
ZINC04784213 [DBID]

    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: 1.717
    Molar Refractivity: 85.0±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 4.22
    ACD/LogD (pH 5.5): 3.83
    ACD/BCF (pH 5.5): 482.42
    ACD/KOC (pH 5.5): 2900.00
    ACD/LogD (pH 7.4): 3.83
    ACD/BCF (pH 7.4): 482.42
    ACD/KOC (pH 7.4): 2900.01
    Polar Surface Area: 52 Å2
    Polarizability: 33.7±0.5 10-24cm3
    Surface Tension: 54.5±7.0 dyne/cm
    Molar Volume: 216.0±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) =  3.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  468.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  198.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.51E-009  (Modified Grain method)
    Subcooled liquid VP: 1.67E-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):  0.7233
       log Kow used: 3.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  43.899 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.23E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.419E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.58  (KowWin est)
  Log Kaw used:  -10.299  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.879
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5491
   Biowin2 (Non-Linear Model)     :   0.2367
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2477  (months      )
   Biowin4 (Primary Survey Model) :   3.3112  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0552
   Biowin6 (MITI Non-Linear Model):   0.0126
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2312
 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):  2.23E-005 Pa (1.67E-007 mm Hg)
  Log Koa (Koawin est  ): 13.879
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.135 
       Octanol/air (Koa) model:  18.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.83 
       Mackay model           :  0.915 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.9148 E-12 cm3/molecule-sec
      Half-Life =     0.717 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.606 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.872 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.555E+004
      Log Koc:  4.745 

 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 = 2.056 (BCF = 113.8)
       log Kow used: 3.58 (estimated)

 Volatilization from Water:
    Henry LC:  1.23E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.391E+008  hours   (3.496E+007 days)
    Half-Life from Model Lake : 9.154E+009  hours   (3.814E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              14.98  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    14.78  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       4.7e-005        17.2         1000       
   Water     9.06            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.955           1.3e+004     0          
     Persistence Time: 2.85e+003 hr

    Click to predict properties on the Chemicalize site


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