ChemSpider 2D Image | N-(4-Acetamidophenyl)-3-chloro-6-methyl-1-benzothiophene-2-carboxamide | C18H15ClN2O2S

N-(4-Acetamidophenyl)-3-chloro-6-methyl-1-benzothiophene-2-carboxamide

  • Molecular FormulaC18H15ClN2O2S
  • Average mass358.842 Da
  • Monoisotopic mass358.054260 Da
  • ChemSpider ID957333

More details:

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

Benzo[b]thiophene-2-carboxamide, N-[4-(acetylamino)phenyl]-3-chloro-6-methyl- [ACD/Index Name]
N-(4-Acetamidophenyl)-3-chlor-6-methyl-1-benzothiophen-2-carboxamid [German] [ACD/IUPAC Name]
N-(4-Acetamidophenyl)-3-chloro-6-methyl-1-benzothiophene-2-carboxamide [ACD/IUPAC Name]
N-(4-Acétamidophényl)-3-chloro-6-méthyl-1-benzothiophène-2-carboxamide [French] [ACD/IUPAC Name]
312938-92-4 [RN]
3-chloro-N-(4-acetamidophenyl)-6-methyl-1-benzothiophene-2-carboxamide
MAENWULXBPZPJR-UHFFFAOYSA-N
N-[4-(acetylamino)phenyl]-3-chloro-6-methyl-1-benzothiophene-2-carboxamide
N-{4-[(3-chloro-6-methylbenzo[b]thiophen-2-yl)carbonylamino]phenyl}acetamide

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

AG-690/40696506 [DBID]
BAS 01516944 [DBID]
ZINC00863033 [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: 530.3±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.6±3.0 kJ/mol
    Flash Point: 274.5±30.1 °C
    Index of Refraction: 1.730
    Molar Refractivity: 101.0±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.80
    ACD/LogD (pH 5.5): 4.00
    ACD/BCF (pH 5.5): 644.02
    ACD/KOC (pH 5.5): 3566.20
    ACD/LogD (pH 7.4): 4.00
    ACD/BCF (pH 7.4): 643.99
    ACD/KOC (pH 7.4): 3566.03
    Polar Surface Area: 86 Å2
    Polarizability: 40.1±0.5 10-24cm3
    Surface Tension: 62.2±3.0 dyne/cm
    Molar Volume: 253.2±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) =  3.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  604.84  (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):  2.124
       log Kow used: 3.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.096699 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.62E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.157E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.99  (KowWin est)
  Log Kaw used:  -11.405  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.395
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8693
   Biowin2 (Non-Linear Model)     :   0.8650
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0163  (months      )
   Biowin4 (Primary Survey Model) :   3.5070  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0034
   Biowin6 (MITI Non-Linear Model):   0.0060
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8213
 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  ): 15.395
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  408 
       Octanol/air (Koa) model:  610 
   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 =  21.8098 E-12 cm3/molecule-sec
      Half-Life =     0.490 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.885 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    :  8235
      Log Koc:  3.916 

 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 = 2.376 (BCF = 237.6)
       log Kow used: 3.99 (estimated)

 Volatilization from Water:
    Henry LC:  9.62E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.153E+010  hours   (4.804E+008 days)
    Half-Life from Model Lake : 1.258E+011  hours   (5.24E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              29.61  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    29.29  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       0.0121          11.8         1000       
   Water     8.71            1.44e+003    1000       
   Soil      88.7            2.88e+003    1000       
   Sediment  2.55            1.3e+004     0          
     Persistence Time: 2.84e+003 hr

    Click to predict properties on the Chemicalize site


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