ChemSpider 2D Image | 5-CHLORO-N-(2-(4-(2-OXOPYRIDIN-1(2H)-YL)BENZAMIDO)ETHYL)THIOPHENE-2-CARBOXAMIDE | C19H16ClN3O3S

5-CHLORO-N-(2-(4-(2-OXOPYRIDIN-1(2H)-YL)BENZAMIDO)ETHYL)THIOPHENE-2-CARBOXAMIDE

  • Molecular FormulaC19H16ClN3O3S
  • Average mass401.867 Da
  • Monoisotopic mass401.060089 Da
  • ChemSpider ID8425976

More details:

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

2-Thiophenecarboxamide, 5-chloro-N-[2-[[4-(2-oxo-1(2H)-pyridinyl)benzoyl]amino]ethyl]- [ACD/Index Name]
5-Chlor-N-(2-{[4-(2-oxo-1(2H)-pyridinyl)benzoyl]amino}ethyl)-2-thiophencarboxamid [German] [ACD/IUPAC Name]
5-CHLORO-N-(2-(4-(2-OXOPYRIDIN-1(2H)-YL)BENZAMIDO)ETHYL)THIOPHENE-2-CARBOXAMIDE
5-Chloro-N-(2-{[4-(2-oxo-1(2H)-pyridinyl)benzoyl]amino}ethyl)-2-thiophenecarboxamide [ACD/IUPAC Name]
5-Chloro-N-(2-{[4-(2-oxo-1(2H)-pyridinyl)benzoyl]amino}éthyl)-2-thiophènecarboxamide [French] [ACD/IUPAC Name]
5-chloro-N-(2-{[4-(2-oxo-1,2-dihydropyridin-1-yl)phenyl]formamido}ethyl)thiophene-2-carboxamide
CHEMBL232566
ME1
N-{2-[(5-chlorothiophen-2-yl)formamido]ethyl}-4-(2-oxo-1,2-dihydropyridin-1-yl)benzamide
N-{2-[(5-chlorothiophen-2-yl)formamido]ethyl}-4-(2-oxopyridin-1-yl)benzamide

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

Density: 1.4±0.1 g/cm3
Boiling Point: 703.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 102.9±3.0 kJ/mol
Flash Point: 379.0±32.9 °C
Index of Refraction: 1.651
Molar Refractivity: 105.1±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.56
ACD/LogD (pH 5.5): 1.60
ACD/BCF (pH 5.5): 9.66
ACD/KOC (pH 5.5): 176.42
ACD/LogD (pH 7.4): 1.60
ACD/BCF (pH 7.4): 9.66
ACD/KOC (pH 7.4): 176.42
Polar Surface Area: 107 Å2
Polarizability: 41.7±0.5 10-24cm3
Surface Tension: 60.4±3.0 dyne/cm
Molar Volume: 287.8±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) =  1.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  675.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  294.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.76E-016  (Modified Grain method)
    Subcooled liquid VP: 7.73E-013 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):  70.43
       log Kow used: 1.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  610.42 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Thiophenes
       Acrylamides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.95E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.826E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.90  (KowWin est)
  Log Kaw used:  -15.919  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.819
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0043
   Biowin2 (Non-Linear Model)     :   0.9664
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9419  (months      )
   Biowin4 (Primary Survey Model) :   3.7189  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0755
   Biowin6 (MITI Non-Linear Model):   0.0071
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0845
 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):  1.03E-010 Pa (7.73E-013 mm Hg)
  Log Koa (Koawin est  ): 17.819
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.91E+004 
       Octanol/air (Koa) model:  1.62E+005 
   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 =  67.6704 E-12 cm3/molecule-sec
      Half-Life =     0.158 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.897 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.810000 E-17 cm3/molecule-sec
      Half-Life =     1.415 Days (at 7E11 mol/cm3)
      Half-Life =     33.956 Hrs
   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    :  1574
      Log Koc:  3.197 

 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 = 0.767 (BCF = 5.844)
       log Kow used: 1.90 (estimated)

 Volatilization from Water:
    Henry LC:  2.95E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.979E+014  hours   (1.658E+013 days)
    Half-Life from Model Lake :  4.34E+015  hours   (1.808E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               2.16  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.07  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       5.61e-005       3.41         1000       
   Water     25.4            1.44e+003    1000       
   Soil      74.5            2.88e+003    1000       
   Sediment  0.0896          1.3e+004     0          
     Persistence Time: 1.8e+003 hr

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