ChemSpider 2D Image | N-{2-[2-(3-Pyridinyl)-1,3-thiazol-4-yl]ethyl}-2-thiophenesulfonamide | C14H13N3O2S3

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

  • Molecular FormulaC14H13N3O2S3
  • Average mass351.467 Da
  • Monoisotopic mass351.016998 Da
  • ChemSpider ID4470097

More details:

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

2-Thiophenesulfonamide, N-[2-[2-(3-pyridinyl)-4-thiazolyl]ethyl]- [ACD/Index Name]
N-{2-[2-(3-Pyridinyl)-1,3-thiazol-4-yl]ethyl}-2-thiophenesulfonamide [ACD/IUPAC Name]
N-{2-[2-(3-Pyridinyl)-1,3-thiazol-4-yl]éthyl}-2-thiophènesulfonamide [French] [ACD/IUPAC Name]
N-{2-[2-(3-Pyridinyl)-1,3-thiazol-4-yl]ethyl}-2-thiophensulfonamid [German] [ACD/IUPAC Name]
863512-01-0 [RN]
MFCD05906469
N-(2-(2-(pyridin-3-yl)thiazol-4-yl)ethyl)thiophene-2-sulfonamide
N-[2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethyl]thiophene-2-sulfonamide
N-{2-[2-(pyridin-3-yl)-1,3-thiazol-4-yl]ethyl}thiophene-2-sulfonamide
Thiophene-2-sulfonic acid [2-(2-pyridin-3-yl-thiazol-4-yl)-ethyl]-amide

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

MLS000102709 [DBID]
SMR000018192 [DBID]
ZINC04166895 [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: 584.8±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 87.4±3.0 kJ/mol
    Flash Point: 307.5±32.9 °C
    Index of Refraction: 1.644
    Molar Refractivity: 89.8±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.71
    ACD/LogD (pH 5.5): 2.55
    ACD/BCF (pH 5.5): 51.31
    ACD/KOC (pH 5.5): 582.82
    ACD/LogD (pH 7.4): 2.55
    ACD/BCF (pH 7.4): 51.37
    ACD/KOC (pH 7.4): 583.49
    Polar Surface Area: 137 Å2
    Polarizability: 35.6±0.5 10-24cm3
    Surface Tension: 63.0±3.0 dyne/cm
    Molar Volume: 247.9±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) =  2.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  518.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.53E-011  (Modified Grain method)
    Subcooled liquid VP: 9.42E-009 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):  50.97
       log Kow used: 2.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  516.58 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.86E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.832E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.43  (KowWin est)
  Log Kaw used:  -12.802  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.232
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4803
   Biowin2 (Non-Linear Model)     :   0.0455
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1335  (months      )
   Biowin4 (Primary Survey Model) :   3.2534  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3075
   Biowin6 (MITI Non-Linear Model):   0.0011
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6179
 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):  1.26E-006 Pa (9.42E-009 mm Hg)
  Log Koa (Koawin est  ): 15.232
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.39 
       Octanol/air (Koa) model:  419 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.989 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.9983 E-12 cm3/molecule-sec
      Half-Life =     0.629 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.551 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.828E+005
      Log Koc:  5.262 

 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 = 1.172 (BCF = 14.85)
       log Kow used: 2.43 (estimated)

 Volatilization from Water:
    Henry LC:  3.86E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.844E+011  hours   (1.185E+010 days)
    Half-Life from Model Lake : 3.102E+012  hours   (1.293E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.91  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.81  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       3.16e-006       15.1         1000       
   Water     15.6            1.44e+003    1000       
   Soil      84.3            2.88e+003    1000       
   Sediment  0.117           1.3e+004     0          
     Persistence Time: 2.31e+003 hr

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