ChemSpider 2D Image | N-{[2-(3-Pyridinyl)-1,3-thiazol-4-yl]methyl}-2-thiophenesulfonamide | C13H11N3O2S3

N-{[2-(3-Pyridinyl)-1,3-thiazol-4-yl]methyl}-2-thiophenesulfonamide

  • Molecular FormulaC13H11N3O2S3
  • Average mass337.440 Da
  • Monoisotopic mass337.001343 Da
  • ChemSpider ID4469907

More details:

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

2-Thiophenesulfonamide, N-[[2-(3-pyridinyl)-4-thiazolyl]methyl]- [ACD/Index Name]
N-{[2-(3-Pyridinyl)-1,3-thiazol-4-yl]methyl}-2-thiophenesulfonamide [ACD/IUPAC Name]
N-{[2-(3-Pyridinyl)-1,3-thiazol-4-yl]méthyl}-2-thiophènesulfonamide [French] [ACD/IUPAC Name]
N-{[2-(3-Pyridinyl)-1,3-thiazol-4-yl]methyl}-2-thiophensulfonamid [German] [ACD/IUPAC Name]
863511-21-1 [RN]
N-((2-(pyridin-3-yl)thiazol-4-yl)methyl)thiophene-2-sulfonamide
N-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]thiophene-2-sulfonamide
N-[[2-(3-pyridyl)thiazol-4-yl]methyl]thiophene-2-sulfonamide
N-{[2-(pyridin-3-yl)-1,3-thiazol-4-yl]methyl}thiophene-2-sulfonamide

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

MLS000102702 [DBID]
SMR000018187 [DBID]
ZINC04166831 [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: 578.6±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 86.6±3.0 kJ/mol
    Flash Point: 303.7±32.9 °C
    Index of Refraction: 1.657
    Molar Refractivity: 85.1±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.29
    ACD/LogD (pH 5.5): 2.02
    ACD/BCF (pH 5.5): 20.16
    ACD/KOC (pH 5.5): 298.61
    ACD/LogD (pH 7.4): 2.00
    ACD/BCF (pH 7.4): 19.19
    ACD/KOC (pH 7.4): 284.22
    Polar Surface Area: 137 Å2
    Polarizability: 33.8±0.5 10-24cm3
    Surface Tension: 65.5±3.0 dyne/cm
    Molar Volume: 231.4±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) =  1.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  506.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  215.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.72E-010  (Modified Grain method)
    Subcooled liquid VP: 1.86E-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):  162.6
       log Kow used: 1.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1707.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.91E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.697E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.94  (KowWin est)
  Log Kaw used:  -12.925  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.865
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4323
   Biowin2 (Non-Linear Model)     :   0.0316
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2393  (months      )
   Biowin4 (Primary Survey Model) :   3.3422  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3152
   Biowin6 (MITI Non-Linear Model):   0.0011
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7064
 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):  2.48E-006 Pa (1.86E-008 mm Hg)
  Log Koa (Koawin est  ): 14.865
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.21 
       Octanol/air (Koa) model:  180 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.978 
       Mackay model           :  0.99 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.8517 E-12 cm3/molecule-sec
      Half-Life =     0.772 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.266 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.984 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.909E+004
      Log Koc:  4.996 

 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 = 0.794 (BCF = 6.217)
       log Kow used: 1.94 (estimated)

 Volatilization from Water:
    Henry LC:  2.91E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.696E+011  hours   (1.54E+010 days)
    Half-Life from Model Lake : 4.032E+012  hours   (1.68E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.19  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.10  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       1.49e-006       18.5         1000       
   Water     24.5            1.44e+003    1000       
   Soil      75.4            2.88e+003    1000       
   Sediment  0.0902          1.3e+004     0          
     Persistence Time: 1.84e+003 hr

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