ChemSpider 2D Image | N-(6-Chloro-1,3-benzothiazol-2-yl)-3-methyl-1-benzofuran-2-carboxamide | C17H11ClN2O2S

N-(6-Chloro-1,3-benzothiazol-2-yl)-3-methyl-1-benzofuran-2-carboxamide

  • Molecular FormulaC17H11ClN2O2S
  • Average mass342.799 Da
  • Monoisotopic mass342.022980 Da
  • ChemSpider ID1665951

More details:

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

2-Benzofurancarboxamide, N-(6-chloro-2-benzothiazolyl)-3-methyl- [ACD/Index Name]
N-(6-Chlor-1,3-benzothiazol-2-yl)-3-methyl-1-benzofuran-2-carboxamid [German] [ACD/IUPAC Name]
N-(6-Chloro-1,3-benzothiazol-2-yl)-3-methyl-1-benzofuran-2-carboxamide [ACD/IUPAC Name]
N-(6-Chloro-1,3-benzothiazol-2-yl)-3-méthyl-1-benzofurane-2-carboxamide [French] [ACD/IUPAC Name]
3-Methyl-benzofuran-2-carboxylic acid (6-chloro-benzothiazol-2-yl)-amide
N-(6-chlorobenzothiazol-2-yl)(3-methylbenzo[d]furan-2-yl)carboxamide

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

ZINC02875469 [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: 1.763
Molar Refractivity: 95.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.73
ACD/LogD (pH 5.5): 4.68
ACD/BCF (pH 5.5): 2117.98
ACD/KOC (pH 5.5): 8355.97
ACD/LogD (pH 7.4): 4.61
ACD/BCF (pH 7.4): 1786.07
ACD/KOC (pH 7.4): 7046.49
Polar Surface Area: 83 Å2
Polarizability: 37.7±0.5 10-24cm3
Surface Tension: 67.2±3.0 dyne/cm
Molar Volume: 230.3±3.0 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) =  5.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  541.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  232.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.42E-011  (Modified Grain method)
    Subcooled liquid VP: 2.4E-009 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):  0.02273
       log Kow used: 5.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.25336 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.76E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.818E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.12  (KowWin est)
  Log Kaw used:  -12.559  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.679
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6667
   Biowin2 (Non-Linear Model)     :   0.3529
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1060  (months      )
   Biowin4 (Primary Survey Model) :   3.3247  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0759
   Biowin6 (MITI Non-Linear Model):   0.0039
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1738
 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):  3.2E-007 Pa (2.4E-009 mm Hg)
  Log Koa (Koawin est  ): 17.679
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.38 
       Octanol/air (Koa) model:  1.17E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  47.2879 E-12 cm3/molecule-sec
      Half-Life =     0.226 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.714 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.153E+005
      Log Koc:  5.333 

 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 = 3.239 (BCF = 1734)
       log Kow used: 5.12 (estimated)

 Volatilization from Water:
    Henry LC:  6.76E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.604E+011  hours   (6.682E+009 days)
    Half-Life from Model Lake : 1.749E+012  hours   (7.289E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              81.16  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    80.46  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       1.44e-005       5.43         1000       
   Water     5.67            1.44e+003    1000       
   Soil      71.9            2.88e+003    1000       
   Sediment  22.4            1.3e+004     0          
     Persistence Time: 3.66e+003 hr

Click to predict properties on the Chemicalize site


Advertisement