ChemSpider 2D Image | 3-Chloro-N-(3-pyridinylmethyl)-1-benzothiophene-2-carboxamide | C15H11ClN2OS

3-Chloro-N-(3-pyridinylmethyl)-1-benzothiophene-2-carboxamide

  • Molecular FormulaC15H11ClN2OS
  • Average mass302.779 Da
  • Monoisotopic mass302.028076 Da
  • ChemSpider ID586291

More details:

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

3-Chlor-N-(3-pyridinylmethyl)-1-benzothiophen-2-carboxamid [German] [ACD/IUPAC Name]
3-Chloro-N-(3-pyridinylmethyl)-1-benzothiophene-2-carboxamide [ACD/IUPAC Name]
3-Chloro-N-(3-pyridinylméthyl)-1-benzothiophène-2-carboxamide [French] [ACD/IUPAC Name]
Benzo[b]thiophene-2-carboxamide, 3-chloro-N-(3-pyridinylmethyl)- [ACD/Index Name]
(3-chlorobenzo[b]thiophen-2-yl)-N-(3-pyridylmethyl)carboxamide
323176-64-3 [RN]
3-Chloro-benzo[b]thiophene-2-carboxylic acid (pyridin-3-ylmethyl)-amide
3-chloro-N-(pyridin-3-ylmethyl)-1-benzothiophene-2-carboxamide
3-Chloro-N-(pyridin-3-ylmethyl)benzo[b]thiophene-2-carboxamide
3-CHLORO-N-[(PYRIDIN-3-YL)METHYL]-1-BENZOTHIOPHENE-2-CARBOXAMIDE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/09008032 [DBID]
BAS 02567259 [DBID]
MLS000563862 [DBID]
SMR000177635 [DBID]
ZINC00035408 [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: 543.5±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 82.2±3.0 kJ/mol
    Flash Point: 282.5±30.1 °C
    Index of Refraction: 1.688
    Molar Refractivity: 83.6±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.71
    ACD/LogD (pH 5.5): 3.52
    ACD/BCF (pH 5.5): 269.56
    ACD/KOC (pH 5.5): 1822.89
    ACD/LogD (pH 7.4): 3.60
    ACD/BCF (pH 7.4): 318.05
    ACD/KOC (pH 7.4): 2150.81
    Polar Surface Area: 70 Å2
    Polarizability: 33.1±0.5 10-24cm3
    Surface Tension: 59.7±3.0 dyne/cm
    Molar Volume: 219.3±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) =  3.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  490.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  208.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.31E-010  (Modified Grain method)
    Subcooled liquid VP: 4.67E-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):  316.3
       log Kow used: 3.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  204.72 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.02E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.688E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.36  (KowWin est)
  Log Kaw used:  -12.083  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.443
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4766
   Biowin2 (Non-Linear Model)     :   0.0951
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0551  (months      )
   Biowin4 (Primary Survey Model) :   3.4322  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0793
   Biowin6 (MITI Non-Linear Model):   0.0056
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2638
 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):  6.23E-006 Pa (4.67E-008 mm Hg)
  Log Koa (Koawin est  ): 15.443
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.482 
       Octanol/air (Koa) model:  681 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.946 
       Mackay model           :  0.975 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.6765 E-12 cm3/molecule-sec
      Half-Life =     0.573 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.872 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.96 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.059E+004
      Log Koc:  4.486 

 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 = 1.890 (BCF = 77.67)
       log Kow used: 3.36 (estimated)

 Volatilization from Water:
    Henry LC:  2.02E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.043E+010  hours   (2.101E+009 days)
    Half-Life from Model Lake : 5.502E+011  hours   (2.292E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              10.22  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    10.06  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       2.67e-006       13.7         1000       
   Water     9.49            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  0.574           1.3e+004     0          
     Persistence Time: 2.8e+003 hr

    Click to predict properties on the Chemicalize site


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