ChemSpider 2D Image | N-(4-Carbamoylphenyl)-3-chloro-6-methoxy-1-benzothiophene-2-carboxamide | C17H13ClN2O3S

N-(4-Carbamoylphenyl)-3-chloro-6-methoxy-1-benzothiophene-2-carboxamide

  • Molecular FormulaC17H13ClN2O3S
  • Average mass360.815 Da
  • Monoisotopic mass360.033539 Da
  • ChemSpider ID875348

More details:

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

Benzo[b]thiophene-2-carboxamide, N-[4-(aminocarbonyl)phenyl]-3-chloro-6-methoxy- [ACD/Index Name]
N-(4-Carbamoylphenyl)-3-chlor-6-methoxy-1-benzothiophen-2-carboxamid [German] [ACD/IUPAC Name]
N-(4-Carbamoylphenyl)-3-chloro-6-methoxy-1-benzothiophene-2-carboxamide [ACD/IUPAC Name]
N-(4-Carbamoylphényl)-3-chloro-6-méthoxy-1-benzothiophène-2-carboxamide [French] [ACD/IUPAC Name]
3-Chloro-6-methoxy-benzo[b]thiophene-2-carboxylic acid (4-carbamoyl-phenyl)-amide
4-[(3-chloro-6-methoxybenzo[b]thiophen-2-yl)carbonylamino]benzamide
443675-40-9 [RN]
AC1LK86E
AGN-PC-0JZDM2
ARONIS002778
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-329/41328856 [DBID]
BAS 04877627 [DBID]
Enamine_003645 [DBID]
EU-0082590 [DBID]
ZINC00675041 [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: 517.0±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.9±3.0 kJ/mol
    Flash Point: 266.5±30.1 °C
    Index of Refraction: 1.722
    Molar Refractivity: 97.6±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 3
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.75
    ACD/LogD (pH 5.5): 3.22
    ACD/BCF (pH 5.5): 164.89
    ACD/KOC (pH 5.5): 1344.86
    ACD/LogD (pH 7.4): 3.22
    ACD/BCF (pH 7.4): 164.78
    ACD/KOC (pH 7.4): 1343.96
    Polar Surface Area: 110 Å2
    Polarizability: 38.7±0.5 10-24cm3
    Surface Tension: 65.3±3.0 dyne/cm
    Molar Volume: 246.6±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) =  3.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  608.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  263.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.05E-013  (Modified Grain method)
    Subcooled liquid VP: 4.32E-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):  10.53
       log Kow used: 3.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.7645 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.85E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.734E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.17  (KowWin est)
  Log Kaw used:  -13.121  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.291
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9456
   Biowin2 (Non-Linear Model)     :   0.9707
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0287  (months      )
   Biowin4 (Primary Survey Model) :   3.6498  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1513
   Biowin6 (MITI Non-Linear Model):   0.0154
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2715
 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):  5.76E-009 Pa (4.32E-011 mm Hg)
  Log Koa (Koawin est  ): 16.291
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  521 
       Octanol/air (Koa) model:  4.8E+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 =  40.1788 E-12 cm3/molecule-sec
      Half-Life =     0.266 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.195 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    :  818.4
      Log Koc:  2.913 

 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 = 1.738 (BCF = 54.74)
       log Kow used: 3.17 (estimated)

 Volatilization from Water:
    Henry LC:  1.85E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.012E+011  hours   (2.505E+010 days)
    Half-Life from Model Lake : 6.558E+012  hours   (2.733E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               7.42  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.29  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       0.000344        6.39         1000       
   Water     10              1.44e+003    1000       
   Soil      89.6            2.88e+003    1000       
   Sediment  0.378           1.3e+004     0          
     Persistence Time: 2.74e+003 hr

    Click to predict properties on the Chemicalize site


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