ChemSpider 2D Image | 3-Chloro-N-[2-(ethylcarbamoyl)phenyl]-1-benzothiophene-2-carboxamide | C18H15ClN2O2S

3-Chloro-N-[2-(ethylcarbamoyl)phenyl]-1-benzothiophene-2-carboxamide

  • Molecular FormulaC18H15ClN2O2S
  • Average mass358.842 Da
  • Monoisotopic mass358.054260 Da
  • ChemSpider ID2415485

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

3-Chlor-N-[2-(ethylcarbamoyl)phenyl]-1-benzothiophen-2-carboxamid [German] [ACD/IUPAC Name]
3-Chloro-N-[2-(ethylcarbamoyl)phenyl]-1-benzothiophene-2-carboxamide [ACD/IUPAC Name]
3-Chloro-N-[2-(éthylcarbamoyl)phényl]-1-benzothiophène-2-carboxamide [French] [ACD/IUPAC Name]
Benzo[b]thiophene-2-carboxamide, 3-chloro-N-[2-[(ethylamino)carbonyl]phenyl]- [ACD/Index Name]
(3-chlorobenzo[b]thiophen-2-yl)-N-[2-(N-ethylcarbamoyl)phenyl]carboxamide
3-Chloro-benzo[b]thiophene-2-carboxylic acid (2-ethylcarbamoyl-phenyl)-amide
3-chloro-N-{2-[(ethylamino)carbonyl]phenyl}-1-benzothiophene-2-carboxamide
875060-40-5 [RN]
AC1MKVUH
AGN-PC-0KQ1CQ
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-329/43341758 [DBID]
BAS 12975982 [DBID]
ZINC04511884 [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: 506.6±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.7±3.0 kJ/mol
    Flash Point: 260.2±28.7 °C
    Index of Refraction: 1.695
    Molar Refractivity: 100.2±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 5.17
    ACD/LogD (pH 5.5): 4.39
    ACD/BCF (pH 5.5): 1283.81
    ACD/KOC (pH 5.5): 5843.37
    ACD/LogD (pH 7.4): 4.39
    ACD/BCF (pH 7.4): 1283.36
    ACD/KOC (pH 7.4): 5841.34
    Polar Surface Area: 86 Å2
    Polarizability: 39.7±0.5 10-24cm3
    Surface Tension: 59.0±3.0 dyne/cm
    Molar Volume: 260.7±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) =  4.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  604.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  261.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.42E-013  (Modified Grain method)
    Subcooled liquid VP: 5.51E-011 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):  0.5716
       log Kow used: 4.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.198 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.12E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.173E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.66  (KowWin est)
  Log Kaw used:  -11.428  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.088
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8146
   Biowin2 (Non-Linear Model)     :   0.7825
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0912  (months      )
   Biowin4 (Primary Survey Model) :   3.5755  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0196
   Biowin6 (MITI Non-Linear Model):   0.0076
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5190
 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):  7.35E-009 Pa (5.51E-011 mm Hg)
  Log Koa (Koawin est  ): 16.088
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  408 
       Octanol/air (Koa) model:  3.01E+003 
   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 =  29.2432 E-12 cm3/molecule-sec
      Half-Life =     0.366 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.389 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  3142
      Log Koc:  3.497 

 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 = 2.890 (BCF = 775.9)
       log Kow used: 4.66 (estimated)

 Volatilization from Water:
    Henry LC:  9.12E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.216E+010  hours   (5.067E+008 days)
    Half-Life from Model Lake : 1.327E+011  hours   (5.528E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              64.10  percent
    Total biodegradation:        0.58  percent
    Total sludge adsorption:    63.52  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       0.0104          8.78         1000       
   Water     7.48            1.44e+003    1000       
   Soil      81.8            2.88e+003    1000       
   Sediment  10.7            1.3e+004     0          
     Persistence Time: 3.08e+003 hr

    Click to predict properties on the Chemicalize site


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