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Search term: MF = 'C_{11}H_{5}Cl_{2}N_{3}OS'
ChemSpider 2D Image | 2-(1,3-Benzothiazol-2-yl)-4,5-dichloro-3(2H)-pyridazinone | C11H5Cl2N3OS

2-(1,3-Benzothiazol-2-yl)-4,5-dichloro-3(2H)-pyridazinone

  • Molecular FormulaC11H5Cl2N3OS
  • Average mass298.148 Da
  • Monoisotopic mass296.953033 Da
  • ChemSpider ID13173071

More details:

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

2-(1,3-Benzothiazol-2-yl)-4,5-dichlor-3(2H)-pyridazinon [German] [ACD/IUPAC Name]
2-(1,3-Benzothiazol-2-yl)-4,5-dichloro-3(2H)-pyridazinone [ACD/IUPAC Name]
2-(1,3-Benzothiazol-2-yl)-4,5-dichloro-3(2H)-pyridazinone [French] [ACD/IUPAC Name]
3(2H)-Pyridazinone, 2-(2-benzothiazolyl)-4,5-dichloro- [ACD/Index Name]
2-(1,3-BENZOTHIAZOL-2-YL)-4,5-DICHLORO-2,3-DIHYDROPYRIDAZIN-3-ONE
2-(1,3-benzothiazol-2-yl)-4,5-dichloropyridazin-3-one
944770-88-1 [RN]
AGN-PC-00S1Y5
AKOS013649572
AP-501/43301368
More...

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

    Density: 1.7±0.1 g/cm3
    Boiling Point: 468.6±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 73.1±3.0 kJ/mol
    Flash Point: 237.2±31.5 °C
    Index of Refraction: 1.782
    Molar Refractivity: 73.5±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 2.24
    ACD/LogD (pH 5.5): 2.57
    ACD/BCF (pH 5.5): 52.74
    ACD/KOC (pH 5.5): 594.71
    ACD/LogD (pH 7.4): 2.57
    ACD/BCF (pH 7.4): 52.74
    ACD/KOC (pH 7.4): 594.74
    Polar Surface Area: 74 Å2
    Polarizability: 29.1±0.5 10-24cm3
    Surface Tension: 67.5±7.0 dyne/cm
    Molar Volume: 174.8±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) =  2.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  449.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  189.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.41E-009  (Modified Grain method)
    Subcooled liquid VP: 4.94E-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):  47.21
       log Kow used: 2.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  41.086 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Hydrazines
       Vinyl/Allyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.52E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.819E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.84  (KowWin est)
  Log Kaw used:  -10.207  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.047
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3828
   Biowin2 (Non-Linear Model)     :   0.0072
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1939  (months      )
   Biowin4 (Primary Survey Model) :   3.2164  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1274
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4645
 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):  6.59E-005 Pa (4.94E-007 mm Hg)
  Log Koa (Koawin est  ): 13.047
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0455 
       Octanol/air (Koa) model:  2.74 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.622 
       Mackay model           :  0.785 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  48.2135 E-12 cm3/molecule-sec
      Half-Life =     0.222 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.662 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.023261 E-17 cm3/molecule-sec
      Half-Life =    49.268 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.703 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.296E+004
      Log Koc:  4.112 

 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 = 1.487 (BCF = 30.71)
       log Kow used: 2.84 (estimated)

 Volatilization from Water:
    Henry LC:  1.52E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.651E+008  hours   (2.771E+007 days)
    Half-Life from Model Lake : 7.256E+009  hours   (3.023E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               4.54  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.42  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       2.61e-005       5.3          1000       
   Water     11.6            1.44e+003    1000       
   Soil      88.2            2.88e+003    1000       
   Sediment  0.201           1.3e+004     0          
     Persistence Time: 2.6e+003 hr

    Click to predict properties on the Chemicalize site


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