ChemSpider 2D Image | (2-Anilino-1,3-thiazol-5-yl)(4-fluorophenyl)methanone | C16H11FN2OS

(2-Anilino-1,3-thiazol-5-yl)(4-fluorophenyl)methanone

  • Molecular FormulaC16H11FN2OS
  • Average mass298.335 Da
  • Monoisotopic mass298.057617 Da
  • ChemSpider ID1223687

More details:

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

(2-Anilino-1,3-thiazol-5-yl)(4-fluorophenyl)methanone [ACD/IUPAC Name]
(2-Anilino-1,3-thiazol-5-yl)(4-fluorophényl)méthanone [French] [ACD/IUPAC Name]
(2-Anilino-1,3-thiazol-5-yl)(4-fluorphenyl)methanon [German] [ACD/IUPAC Name]
Methanone, (4-fluorophenyl)[2-(phenylamino)-5-thiazolyl]- [ACD/Index Name]
343376-29-4 [RN]
5-(4-fluorobenzoyl)-N-phenyl-1,3-thiazol-2-amine
MFCD00139533 [MDL number]

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

ZINC01395914 [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: 461.0±51.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 72.2±3.0 kJ/mol
    Flash Point: 232.6±30.4 °C
    Index of Refraction: 1.665
    Molar Refractivity: 81.9±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.51
    ACD/LogD (pH 5.5): 3.70
    ACD/BCF (pH 5.5): 381.83
    ACD/KOC (pH 5.5): 2452.80
    ACD/LogD (pH 7.4): 3.70
    ACD/BCF (pH 7.4): 381.96
    ACD/KOC (pH 7.4): 2453.64
    Polar Surface Area: 70 Å2
    Polarizability: 32.5±0.5 10-24cm3
    Surface Tension: 56.6±3.0 dyne/cm
    Molar Volume: 220.5±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) =  4.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  419.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  174.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.87E-008  (Modified Grain method)
    Subcooled liquid VP: 2.82E-006 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):  2.212
       log Kow used: 4.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  66.811 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.14E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.397E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.40  (KowWin est)
  Log Kaw used:  -10.892  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.292
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3033
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9975  (months      )
   Biowin4 (Primary Survey Model) :   3.3051  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1158
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5697
 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):  0.000376 Pa (2.82E-006 mm Hg)
  Log Koa (Koawin est  ): 15.292
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00798 
       Octanol/air (Koa) model:  481 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.224 
       Mackay model           :  0.39 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 149.7480 E-12 cm3/molecule-sec
      Half-Life =     0.071 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.857 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.307 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.079E+004
      Log Koc:  4.033 

 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 = 1.845 (BCF = 69.95)
       log Kow used: 4.40 (estimated)

 Volatilization from Water:
    Henry LC:  3.14E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.221E+009  hours   (1.342E+008 days)
    Half-Life from Model Lake : 3.513E+010  hours   (1.464E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              50.68  percent
    Total biodegradation:        0.48  percent
    Total sludge adsorption:    50.20  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       1.93e-006       1.71         1000       
   Water     7.88            1.44e+003    1000       
   Soil      86              2.88e+003    1000       
   Sediment  6.16            1.3e+004     0          
     Persistence Time: 3.05e+003 hr

    Click to predict properties on the Chemicalize site


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