ChemSpider 2D Image | 3-(4-Chlorophenyl)-6-(methylsulfanyl)[1,2,4]triazolo[4,3-b]pyridazine | C12H9ClN4S

3-(4-Chlorophenyl)-6-(methylsulfanyl)[1,2,4]triazolo[4,3-b]pyridazine

  • Molecular FormulaC12H9ClN4S
  • Average mass276.745 Da
  • Monoisotopic mass276.023651 Da
  • ChemSpider ID5463048

More details:

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

1,2,4-Triazolo[4,3-b]pyridazine, 3-(4-chlorophenyl)-6-(methylthio)- [ACD/Index Name]
3-(4-Chlorophenyl)-6-(methylsulfanyl)[1,2,4]triazolo[4,3-b]pyridazine [ACD/IUPAC Name]
3-(4-Chlorophényl)-6-(méthylsulfanyl)[1,2,4]triazolo[4,3-b]pyridazine [French] [ACD/IUPAC Name]
3-(4-Chlorphenyl)-6-(methylsulfanyl)[1,2,4]triazolo[4,3-b]pyridazin [German] [ACD/IUPAC Name]
3-(4-chlorophenyl)-6-(methylsulfanyl)-[1,2,4]triazolo[4,3-b]pyridazine
3-(4-chlorophenyl)-6-(methylthio)-[1,2,4]triazolo[4,3-b]pyridazine
3-(4-chlorophenyl)-6-methylsulfanyl-[1,2,4]triazolo[4,3-b]pyridazine
852372-98-6 [RN]

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

ZINC04164257 [DBID]

    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: 1.736
    Molar Refractivity: 75.5±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.62
    ACD/LogD (pH 5.5): 3.19
    ACD/BCF (pH 5.5): 157.16
    ACD/KOC (pH 5.5): 1299.40
    ACD/LogD (pH 7.4): 3.19
    ACD/BCF (pH 7.4): 157.16
    ACD/KOC (pH 7.4): 1299.40
    Polar Surface Area: 68 Å2
    Polarizability: 29.9±0.5 10-24cm3
    Surface Tension: 57.2±7.0 dyne/cm
    Molar Volume: 188.2±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) =  3.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  419.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  174.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.92E-008  (Modified Grain method)
    Subcooled liquid VP: 2.83E-006 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):  21.79
       log Kow used: 3.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  527.07 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.41E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.324E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.38  (KowWin est)
  Log Kaw used:  -8.006  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.386
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4334
   Biowin2 (Non-Linear Model)     :   0.0504
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3810  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2831  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0553
   Biowin6 (MITI Non-Linear Model):   0.0071
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2183
 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):  0.000377 Pa (2.83E-006 mm Hg)
  Log Koa (Koawin est  ): 11.386
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00795 
       Octanol/air (Koa) model:  0.0597 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.223 
       Mackay model           :  0.389 
       Octanol/air (Koa) model:  0.827 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.8360 E-12 cm3/molecule-sec
      Half-Life =     2.788 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    33.460 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.306 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.11E+004
      Log Koc:  4.324 

 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 = 1.901 (BCF = 79.67)
       log Kow used: 3.38 (estimated)

 Volatilization from Water:
    Henry LC:  2.41E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.041E+006  hours   (1.684E+005 days)
    Half-Life from Model Lake : 4.409E+007  hours   (1.837E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              10.58  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    10.41  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       0.00246         66.9         1000       
   Water     11.8            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.645           8.1e+003     0          
     Persistence Time: 1.83e+003 hr

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