ChemSpider 2D Image | 4-{[4-(4-Fluoro-3-methylphenyl)-1,3-thiazol-2-yl]amino}-2-hydroxybenzoic acid | C17H13FN2O3S

4-{[4-(4-Fluoro-3-methylphenyl)-1,3-thiazol-2-yl]amino}-2-hydroxybenzoic acid

  • Molecular FormulaC17H13FN2O3S
  • Average mass344.360 Da
  • Monoisotopic mass344.063080 Da
  • ChemSpider ID606363

More details:

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

4-{[4-(4-Fluor-3-methylphenyl)-1,3-thiazol-2-yl]amino}-2-hydroxybenzoesäure [German] [ACD/IUPAC Name]
4-{[4-(4-Fluoro-3-methylphenyl)-1,3-thiazol-2-yl]amino}-2-hydroxybenzoic acid [ACD/IUPAC Name]
Acide 4-{[4-(4-fluoro-3-méthylphényl)-1,3-thiazol-2-yl]amino}-2-hydroxybenzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 4-[[4-(4-fluoro-3-methylphenyl)-2-thiazolyl]amino]-2-hydroxy- [ACD/Index Name]
4-(4-(4-fluoro-3-methylphenyl)thiazol-2-ylamino)-2-hydroxybenzoic acid
4-[4-(4-Fluoro-3-methyl-phenyl)-thiazol-2-ylamino]-2-hydroxy-benzoic acid
D28
Thiazolylamino, 12

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

EU-0013899 [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: 546.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 86.9±3.0 kJ/mol
Flash Point: 284.6±32.9 °C
Index of Refraction: 1.695
Molar Refractivity: 90.3±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.14
ACD/LogD (pH 5.5): 1.86
ACD/BCF (pH 5.5): 3.13
ACD/KOC (pH 5.5): 12.13
ACD/LogD (pH 7.4): 1.57
ACD/BCF (pH 7.4): 1.61
ACD/KOC (pH 7.4): 6.26
Polar Surface Area: 111 Å2
Polarizability: 35.8±0.5 10-24cm3
Surface Tension: 67.4±3.0 dyne/cm
Molar Volume: 234.9±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) =  5.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  527.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  225.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.27E-012  (Modified Grain method)
    Subcooled liquid VP: 6.05E-010 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):  0.1474
       log Kow used: 5.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.056919 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols-acid
       Salicylic Acid-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.95E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.313E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.45  (KowWin est)
  Log Kaw used:  -14.098  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.548
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1128
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9657  (months      )
   Biowin4 (Primary Survey Model) :   3.2349  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0875
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1352
 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):  8.07E-008 Pa (6.05E-010 mm Hg)
  Log Koa (Koawin est  ): 19.548
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  37.2 
       Octanol/air (Koa) model:  8.67E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.7960 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.639 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.499E+004
      Log Koc:  4.176 

 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 = 0.750 (BCF = 5.623)
       log Kow used: 5.45 (estimated)

 Volatilization from Water:
    Henry LC:  1.95E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.572E+012  hours   (2.322E+011 days)
    Half-Life from Model Lake : 6.078E+013  hours   (2.533E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              87.62  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    86.88  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       1.38e-006       1.28         1000       
   Water     4.26            1.44e+003    1000       
   Soil      62.6            2.88e+003    1000       
   Sediment  33.1            1.3e+004     0          
     Persistence Time: 4.2e+003 hr

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