ChemSpider 2D Image | N-(4-Methyl-1,3-thiazol-2-yl)-1,3-benzothiazole-6-carboxamide | C12H9N3OS2

N-(4-Methyl-1,3-thiazol-2-yl)-1,3-benzothiazole-6-carboxamide

  • Molecular FormulaC12H9N3OS2
  • Average mass275.349 Da
  • Monoisotopic mass275.018707 Da
  • ChemSpider ID21364382

More details:

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

6-Benzothiazolecarboxamide, N-(4-methyl-2-thiazolyl)- [ACD/Index Name]
6-benzothiazolecarboxamide, N-[(2Z)-4-methyl-2(3H)-thiazolylidene]-
N-(4-Methyl-1,3-thiazol-2-yl)-1,3-benzothiazol-6-carboxamid [German] [ACD/IUPAC Name]
N-(4-Methyl-1,3-thiazol-2-yl)-1,3-benzothiazole-6-carboxamide [ACD/IUPAC Name]
N-(4-Méthyl-1,3-thiazol-2-yl)-1,3-benzothiazole-6-carboxamide [French] [ACD/IUPAC Name]
1007730-85-9 [RN]
AGN-PC-04GAN5
AKOS005569791
AKOS016390597
benzothiazol-6-yl-N-(4-methyl(1,3-thiazol-2-yl))carboxamide
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.5±0.1 g/cm3
    Boiling Point: 465.1±37.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 72.7±3.0 kJ/mol
    Flash Point: 235.1±26.5 °C
    Index of Refraction: 1.783
    Molar Refractivity: 75.7±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.63
    ACD/LogD (pH 5.5): 2.07
    ACD/BCF (pH 5.5): 21.93
    ACD/KOC (pH 5.5): 317.35
    ACD/LogD (pH 7.4): 2.07
    ACD/BCF (pH 7.4): 21.93
    ACD/KOC (pH 7.4): 317.35
    Polar Surface Area: 108 Å2
    Polarizability: 30.0±0.5 10-24cm3
    Surface Tension: 64.5±7.0 dyne/cm
    Molar Volume: 179.8±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) =  1.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  453.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  190.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.37E-009  (Modified Grain method)
    Subcooled liquid VP: 4.04E-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):  339.1
       log Kow used: 1.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10776 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.24E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.874E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.99  (KowWin est)
  Log Kaw used:  -13.529  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.519
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6165
   Biowin2 (Non-Linear Model)     :   0.2888
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5907  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4505  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0675
   Biowin6 (MITI Non-Linear Model):   0.0074
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3013
 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):  5.39E-005 Pa (4.04E-007 mm Hg)
  Log Koa (Koawin est  ): 15.519
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0557 
       Octanol/air (Koa) model:  811 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.668 
       Mackay model           :  0.817 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 123.3571 E-12 cm3/molecule-sec
      Half-Life =     0.087 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.040 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 0.742 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.028E+005
      Log Koc:  5.012 

 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 = 0.834 (BCF = 6.82)
       log Kow used: 1.99 (estimated)

 Volatilization from Water:
    Henry LC:  7.24E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.342E+012  hours   (5.591E+010 days)
    Half-Life from Model Lake : 1.464E+013  hours   (6.099E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.24  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.14  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       2.65e-008       1.92         1000       
   Water     23.2            900          1000       
   Soil      76.7            1.8e+003     1000       
   Sediment  0.0885          8.1e+003     0          
     Persistence Time: 1.42e+003 hr

    Click to predict properties on the Chemicalize site


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