ChemSpider 2D Image | N-[6-(Methylsulfonyl)-1,3-benzothiazol-2-yl]-6-oxo-1,6-dihydro-3-pyridazinecarboxamide | C13H10N4O4S2

N-[6-(Methylsulfonyl)-1,3-benzothiazol-2-yl]-6-oxo-1,6-dihydro-3-pyridazinecarboxamide

  • Molecular FormulaC13H10N4O4S2
  • Average mass350.373 Da
  • Monoisotopic mass350.014343 Da
  • ChemSpider ID6317932

More details:

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

3-Pyridazinecarboxamide, 1,6-dihydro-N-[6-(methylsulfonyl)-2-benzothiazolyl]-6-oxo- [ACD/Index Name]
N-[6-(Methylsulfonyl)-1,3-benzothiazol-2-yl]-6-oxo-1,6-dihydro-3-pyridazincarboxamid [German] [ACD/IUPAC Name]
N-[6-(Methylsulfonyl)-1,3-benzothiazol-2-yl]-6-oxo-1,6-dihydro-3-pyridazinecarboxamide [ACD/IUPAC Name]
N-[6-(Méthylsulfonyl)-1,3-benzothiazol-2-yl]-6-oxo-1,6-dihydro-3-pyridazinecarboxamide [French] [ACD/IUPAC Name]

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

ZINC06610614 [DBID]

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

Density: 1.7±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.788
Molar Refractivity: 86.1±0.5 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -0.48
ACD/LogD (pH 5.5): -0.32
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 15.63
ACD/LogD (pH 7.4): -0.93
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.88
Polar Surface Area: 154 Å2
Polarizability: 34.1±0.5 10-24cm3
Surface Tension: 78.0±7.0 dyne/cm
Molar Volume: 203.7±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) =  -0.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  683.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  298.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.14E-016  (Modified Grain method)
    Subcooled liquid VP: 4.62E-013 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):  477.4
       log Kow used: -0.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.3562e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.50E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.998E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.23  (KowWin est)
  Log Kaw used:  -16.844  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.614
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7909
   Biowin2 (Non-Linear Model)     :   0.6737
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3707  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5477  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1661
   Biowin6 (MITI Non-Linear Model):   0.0019
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2447
 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):  6.16E-011 Pa (4.62E-013 mm Hg)
  Log Koa (Koawin est  ): 16.614
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.87E+004 
       Octanol/air (Koa) model:  1.01E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.5723 E-12 cm3/molecule-sec
      Half-Life =     0.520 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.239 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5789
      Log Koc:  3.763 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -0.23 (estimated)

 Volatilization from Water:
    Henry LC:  3.5E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.131E+015  hours   (1.305E+014 days)
    Half-Life from Model Lake : 3.416E+016  hours   (1.423E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       2.1e-005        11.6         1000       
   Water     46.1            900          1000       
   Soil      53.9            1.8e+003     1000       
   Sediment  0.0889          8.1e+003     0          
     Persistence Time: 978 hr

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