ChemSpider 2D Image | 2-(2-Pyridinylsulfanyl)-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]acetamide | C16H14N4O3S3

2-(2-Pyridinylsulfanyl)-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]acetamide

  • Molecular FormulaC16H14N4O3S3
  • Average mass406.502 Da
  • Monoisotopic mass406.022797 Da
  • ChemSpider ID12527244

More details:

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

2-(2-Pyridinylsulfanyl)-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]acetamid [German] [ACD/IUPAC Name]
2-(2-Pyridinylsulfanyl)-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]acetamide [ACD/IUPAC Name]
2-(2-Pyridinylsulfanyl)-N-[4-(1,3-thiazol-2-ylsulfamoyl)phényl]acétamide [French] [ACD/IUPAC Name]
2-(pyridin-2-ylsulfanyl)-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]acetamide
Acetamide, 2-(2-pyridinylthio)-N-[4-[(2-thiazolylamino)sulfonyl]phenyl]- [ACD/Index Name]
2-(Pyridin-2-ylsulfanyl)-N-[4-(thiazol-2-ylsulfamoyl)-phenyl]-acetamide
2-(pyridin-2-ylthio)-N-{4-[(1,3-thiazol-2-ylamino)sulfonyl]phenyl}acetamide
2-PYRIDIN-2-YLSULFANYL-N-[4-(1,3-THIAZOL-2-YLSULFAMOYL)PHENYL]ACETAMIDE
MFCD01629478

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

    Density: 1.5±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.713
    Molar Refractivity: 103.4±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 2.07
    ACD/LogD (pH 5.5): 1.97
    ACD/BCF (pH 5.5): 18.38
    ACD/KOC (pH 5.5): 277.36
    ACD/LogD (pH 7.4): 1.47
    ACD/BCF (pH 7.4): 5.85
    ACD/KOC (pH 7.4): 88.25
    Polar Surface Area: 163 Å2
    Polarizability: 41.0±0.5 10-24cm3
    Surface Tension: 84.5±5.0 dyne/cm
    Molar Volume: 263.7±5.0 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) =  2.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  628.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  272.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.58E-014  (Modified Grain method)
    Subcooled liquid VP: 1.36E-011 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):  21.85
       log Kow used: 2.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  73.715 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.06E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.315E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.47  (KowWin est)
  Log Kaw used:  -18.075  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.545
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6096
   Biowin2 (Non-Linear Model)     :   0.1531
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0325  (months      )
   Biowin4 (Primary Survey Model) :   3.4480  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2724
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0190
 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):  1.81E-009 Pa (1.36E-011 mm Hg)
  Log Koa (Koawin est  ): 20.545
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.65E+003 
       Octanol/air (Koa) model:  8.61E+007 
   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 =  41.1326 E-12 cm3/molecule-sec
      Half-Life =     0.260 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.120 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  6.25E+004
      Log Koc:  4.796 

 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 = 1.199 (BCF = 15.82)
       log Kow used: 2.47 (estimated)

 Volatilization from Water:
    Henry LC:  2.06E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  5.73E+016  hours   (2.388E+015 days)
    Half-Life from Model Lake : 6.251E+017  hours   (2.605E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               3.01  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.91  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       1.5e-008        6.24         1000       
   Water     15              1.44e+003    1000       
   Soil      84.8            2.88e+003    1000       
   Sediment  0.122           1.3e+004     0          
     Persistence Time: 2.34e+003 hr

    Click to predict properties on the Chemicalize site


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