ChemSpider 2D Image | 5-Chloro-N-(3-pyridinylmethyl)-2-thiophenecarboxamide | C11H9ClN2OS

5-Chloro-N-(3-pyridinylmethyl)-2-thiophenecarboxamide

  • Molecular FormulaC11H9ClN2OS
  • Average mass252.720 Da
  • Monoisotopic mass252.012405 Da
  • ChemSpider ID738740

More details:

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

2-Thiophenecarboxamide, 5-chloro-N-(3-pyridinylmethyl)- [ACD/Index Name]
5-Chlor-N-(3-pyridinylmethyl)-2-thiophencarboxamid [German] [ACD/IUPAC Name]
5-Chloro-N-(3-pyridinylmethyl)-2-thiophenecarboxamide [ACD/IUPAC Name]
5-Chloro-N-(3-pyridinylméthyl)-2-thiophènecarboxamide [French] [ACD/IUPAC Name]
325733-69-5 [RN]
5-chloro-N-(pyridin-3-ylmethyl)thiophene-2-carboxamide
5-CHLORO-N-[(PYRIDIN-3-YL)METHYL]THIOPHENE-2-CARBOXAMIDE
5-Chloro-thiophene-2-carboxylic acid (pyridin-3-ylmethyl)-amide
AC1LHXJX
AGN-PC-0JWXBY
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/40642635 [DBID]
ZINC00377348 [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: 454.0±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 71.4±3.0 kJ/mol
    Flash Point: 228.4±28.7 °C
    Index of Refraction: 1.628
    Molar Refractivity: 65.7±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.19
    ACD/LogD (pH 5.5): 2.13
    ACD/BCF (pH 5.5): 23.52
    ACD/KOC (pH 5.5): 316.24
    ACD/LogD (pH 7.4): 2.21
    ACD/BCF (pH 7.4): 28.34
    ACD/KOC (pH 7.4): 381.03
    Polar Surface Area: 70 Å2
    Polarizability: 26.1±0.5 10-24cm3
    Surface Tension: 55.7±3.0 dyne/cm
    Molar Volume: 185.1±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) =  2.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  419.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  175.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.5E-008  (Modified Grain method)
    Subcooled liquid VP: 2.71E-006 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):  6170
       log Kow used: 2.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9645.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.07E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.042E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.19  (KowWin est)
  Log Kaw used:  -11.072  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.262
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5004
   Biowin2 (Non-Linear Model)     :   0.1762
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1657  (months      )
   Biowin4 (Primary Survey Model) :   3.5045  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0532
   Biowin6 (MITI Non-Linear Model):   0.0186
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0729
 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):  0.000361 Pa (2.71E-006 mm Hg)
  Log Koa (Koawin est  ): 13.262
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0083 
       Octanol/air (Koa) model:  4.49 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.231 
       Mackay model           :  0.399 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.3601 E-12 cm3/molecule-sec
      Half-Life =     0.654 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.845 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.315 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2644
      Log Koc:  3.422 

 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 = 0.985 (BCF = 9.655)
       log Kow used: 2.19 (estimated)

 Volatilization from Water:
    Henry LC:  2.07E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.496E+009  hours   (1.873E+008 days)
    Half-Life from Model Lake : 4.905E+010  hours   (2.044E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.46  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.37  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       1.89e-006       15.7         1000       
   Water     19.3            1.44e+003    1000       
   Soil      80.6            2.88e+003    1000       
   Sediment  0.0985          1.3e+004     0          
     Persistence Time: 2.08e+003 hr

    Click to predict properties on the Chemicalize site


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