ChemSpider 2D Image | N-[5-(5-{[(2,4-Dimethyl-1,3-thiazol-5-yl)sulfonyl]amino}-6-fluoro-3-pyridinyl)-4-methyl-1,3-thiazol-2-yl]acetamide | C16H16FN5O3S3

N-[5-(5-{[(2,4-Dimethyl-1,3-thiazol-5-yl)sulfonyl]amino}-6-fluoro-3-pyridinyl)-4-methyl-1,3-thiazol-2-yl]acetamide

  • Molecular FormulaC16H16FN5O3S3
  • Average mass441.523 Da
  • Monoisotopic mass441.039917 Da
  • ChemSpider ID9822638

More details:

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

Acetamide, N-[5-[5-[[(2,4-dimethyl-5-thiazolyl)sulfonyl]amino]-6-fluoro-3-pyridinyl]-4-methyl-2-thiazolyl]- [ACD/Index Name]
N-[5-(5-{[(2,4-Dimethyl-1,3-thiazol-5-yl)sulfonyl]amino}-6-fluor-3-pyridinyl)-4-methyl-1,3-thiazol-2-yl]acetamid [German] [ACD/IUPAC Name]
N-[5-(5-{[(2,4-Dimethyl-1,3-thiazol-5-yl)sulfonyl]amino}-6-fluoro-3-pyridinyl)-4-methyl-1,3-thiazol-2-yl]acetamide [ACD/IUPAC Name]
N-[5-(5-{[(2,4-Diméthyl-1,3-thiazol-5-yl)sulfonyl]amino}-6-fluoro-3-pyridinyl)-4-méthyl-1,3-thiazol-2-yl]acétamide [French] [ACD/IUPAC Name]
N-[5-(5-{[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonyl]amino}-6-fluoropyridin-3-yl)-4-methyl-1,3-thiazol-2-yl]acetamide
IQX

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: 1.650
Molar Refractivity: 105.3±0.4 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.22
ACD/LogD (pH 5.5): 1.67
ACD/BCF (pH 5.5): 9.09
ACD/KOC (pH 5.5): 136.53
ACD/LogD (pH 7.4): 0.31
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 5.97
Polar Surface Area: 179 Å2
Polarizability: 41.8±0.5 10-24cm3
Surface Tension: 74.5±3.0 dyne/cm
Molar Volume: 288.6±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) =  2.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  652.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  283.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.31E-015  (Modified Grain method)
    Subcooled liquid VP: 3.15E-012 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):  5.552
       log Kow used: 2.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  91.52 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.13E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.510E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.91  (KowWin est)
  Log Kaw used:  -21.060  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.970
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0530
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3236  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2053  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3496
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4765
 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):  4.2E-010 Pa (3.15E-012 mm Hg)
  Log Koa (Koawin est  ): 23.970
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.14E+003 
       Octanol/air (Koa) model:  2.29E+011 
   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 =   8.0566 E-12 cm3/molecule-sec
      Half-Life =     1.328 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.931 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    :  1.206E+005
      Log Koc:  5.081 

 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 = 1.538 (BCF = 34.52)
       log Kow used: 2.91 (estimated)

 Volatilization from Water:
    Henry LC:  2.13E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.776E+019  hours   (2.407E+018 days)
    Half-Life from Model Lake : 6.301E+020  hours   (2.625E+019 days)

 Removal In Wastewater Treatment:
    Total removal:               4.99  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.88  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       2.7e-011        31.9         1000       
   Water     7.49            4.32e+003    1000       
   Soil      92.3            8.64e+003    1000       
   Sediment  0.168           3.89e+004    0          
     Persistence Time: 6.21e+003 hr

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