ChemSpider 2D Image | 2-(1,3-Benzothiazol-2-yl)-4-chloro-5-(1-pyrrolidinyl)-3(2H)-pyridazinone | C15H13ClN4OS

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

  • Molecular FormulaC15H13ClN4OS
  • Average mass332.808 Da
  • Monoisotopic mass332.049866 Da
  • ChemSpider ID1439473

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

2-(1,3-Benzothiazol-2-yl)-4-chlor-5-(1-pyrrolidinyl)-3(2H)-pyridazinon [German] [ACD/IUPAC Name]
2-(1,3-Benzothiazol-2-yl)-4-chloro-5-(1-pyrrolidinyl)-3(2H)-pyridazinone [ACD/IUPAC Name]
2-(1,3-Benzothiazol-2-yl)-4-chloro-5-(1-pyrrolidinyl)-3(2H)-pyridazinone [French] [ACD/IUPAC Name]
3(2H)-Pyridazinone, 2-(2-benzothiazolyl)-4-chloro-5-(1-pyrrolidinyl)- [ACD/Index Name]
2-(1,3-benzothiazol-2-yl)-4-chloro-5-(pyrrolidin-1-yl)pyridazin-3(2H)-one
2-(1,3-benzothiazol-2-yl)-4-chloro-5-pyrrolidin-1-ylpyridazin-3-one
2-Benzothiazol-2-yl-4-chloro-5-pyrrolidin-1-yl-2H-pyridazin-3-one
896834-03-0 [RN]
AC1LXQ5S
AGN-PC-0K9PVA
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC02223576 [DBID]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 513.9±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.5±3.0 kJ/mol
    Flash Point: 264.6±32.9 °C
    Index of Refraction: 1.777
    Molar Refractivity: 88.8±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.56
    ACD/LogD (pH 5.5): 2.58
    ACD/BCF (pH 5.5): 54.06
    ACD/KOC (pH 5.5): 605.33
    ACD/LogD (pH 7.4): 2.58
    ACD/BCF (pH 7.4): 54.06
    ACD/KOC (pH 7.4): 605.38
    Polar Surface Area: 77 Å2
    Polarizability: 35.2±0.5 10-24cm3
    Surface Tension: 66.6±7.0 dyne/cm
    Molar Volume: 212.1±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) =  3.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  499.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  212.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.78E-010  (Modified Grain method)
    Subcooled liquid VP: 2.75E-008 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):  13.7
       log Kow used: 3.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  774.69 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.70E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.886E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.23  (KowWin est)
  Log Kaw used:  -13.158  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.388
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2725
   Biowin2 (Non-Linear Model)     :   0.0030
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0357  (months      )
   Biowin4 (Primary Survey Model) :   2.9790  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2375
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0758
 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):  3.67E-006 Pa (2.75E-008 mm Hg)
  Log Koa (Koawin est  ): 16.388
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.818 
       Octanol/air (Koa) model:  6E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.967 
       Mackay model           :  0.985 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 132.8510 E-12 cm3/molecule-sec
      Half-Life =     0.081 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.966 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.162663 E-17 cm3/molecule-sec
      Half-Life =     7.045 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.976 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.409E+005
      Log Koc:  5.149 

 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 = 1.787 (BCF = 61.29)
       log Kow used: 3.23 (estimated)

 Volatilization from Water:
    Henry LC:  1.7E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.283E+011  hours   (2.618E+010 days)
    Half-Life from Model Lake : 6.854E+012  hours   (2.856E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               8.20  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     8.05  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       3.88e-007       1.91         1000       
   Water     9.83            1.44e+003    1000       
   Soil      89.7            2.88e+003    1000       
   Sediment  0.43            1.3e+004     0          
     Persistence Time: 2.76e+003 hr

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