ChemSpider 2D Image | N-(4,5-Dimethyl-1,3-thiazol-2-yl)-1-benzothiophene-3-carboxamide | C14H12N2OS2

N-(4,5-Dimethyl-1,3-thiazol-2-yl)-1-benzothiophene-3-carboxamide

  • Molecular FormulaC14H12N2OS2
  • Average mass288.388 Da
  • Monoisotopic mass288.039093 Da
  • ChemSpider ID1031192

More details:

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

Benzo[b]thiophene-3-carboxamide, N-(4,5-dimethyl-2-thiazolyl)- [ACD/Index Name]
N-(4,5-Dimethyl-1,3-thiazol-2-yl)-1-benzothiophen-3-carboxamid [German] [ACD/IUPAC Name]
N-(4,5-Dimethyl-1,3-thiazol-2-yl)-1-benzothiophene-3-carboxamide [ACD/IUPAC Name]
N-(4,5-Diméthyl-1,3-thiazol-2-yl)-1-benzothiophène-3-carboxamide [French] [ACD/IUPAC Name]
benzo[b]thiophen-3-yl-N-(4,5-dimethyl(1,3-thiazol-2-yl))carboxamide
Benzo[b]thiophene-3-carboxylic acid (4,5-dimethyl-thiazol-2-yl)-amide
MFCD02607627
N-(4,5-dimethylthiazol-2-yl)benzothiophene-3-carboxamide

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

MLS000065718 [DBID]
SMR000080385 [DBID]
ZINC01002504 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.736
    Molar Refractivity: 83.2±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 1
    ACD/LogP: 5.64
    ACD/LogD (pH 5.5): 4.06
    ACD/BCF (pH 5.5): 717.51
    ACD/KOC (pH 5.5): 3829.02
    ACD/LogD (pH 7.4): 3.81
    ACD/BCF (pH 7.4): 397.73
    ACD/KOC (pH 7.4): 2122.49
    Polar Surface Area: 98 Å2
    Polarizability: 33.0±0.5 10-24cm3
    Surface Tension: 64.2±3.0 dyne/cm
    Molar Volume: 207.2±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) =  4.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  489.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  207.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.86E-010  (Modified Grain method)
    Subcooled liquid VP: 5.06E-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):  1.9
       log Kow used: 4.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.0344 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.61E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.170E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.54  (KowWin est)
  Log Kaw used:  -11.639  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.179
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9297
   Biowin2 (Non-Linear Model)     :   0.9404
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3580  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5000  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1048
   Biowin6 (MITI Non-Linear Model):   0.0242
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9525
 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):  6.75E-006 Pa (5.06E-008 mm Hg)
  Log Koa (Koawin est  ): 16.179
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.445 
       Octanol/air (Koa) model:  3.71E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.941 
       Mackay model           :  0.973 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  29.0197 E-12 cm3/molecule-sec
      Half-Life =     0.369 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.423 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.957 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3240
      Log Koc:  3.511 

 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 = 2.796 (BCF = 625.7)
       log Kow used: 4.54 (estimated)

 Volatilization from Water:
    Henry LC:  5.61E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.772E+010  hours   (7.385E+008 days)
    Half-Life from Model Lake : 1.933E+011  hours   (8.056E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              58.12  percent
    Total biodegradation:        0.54  percent
    Total sludge adsorption:    57.58  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       9.54e-006       8.85         1000       
   Water     9.9             900          1000       
   Soil      82              1.8e+003     1000       
   Sediment  8.13            8.1e+003     0          
     Persistence Time: 2e+003 hr

    Click to predict properties on the Chemicalize site


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