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ChemSpider 2D Image | 2-(4-Fluorophenyl)-N-[4-(2-pyridinyl)-1,3-thiazol-2-yl]acetamide | C16H12FN3OS

2-(4-Fluorophenyl)-N-[4-(2-pyridinyl)-1,3-thiazol-2-yl]acetamide

  • Molecular FormulaC16H12FN3OS
  • Average mass313.349 Da
  • Monoisotopic mass313.068512 Da
  • ChemSpider ID1971540

More details:

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

2-(4-Fluorophenyl)-N-[4-(2-pyridinyl)-1,3-thiazol-2-yl]acetamide [ACD/IUPAC Name]
2-(4-Fluorophényl)-N-[4-(2-pyridinyl)-1,3-thiazol-2-yl]acétamide [French] [ACD/IUPAC Name]
2-(4-Fluorphenyl)-N-[4-(2-pyridinyl)-1,3-thiazol-2-yl]acetamid [German] [ACD/IUPAC Name]
Benzeneacetamide, 4-fluoro-N-[4-(2-pyridinyl)-2-thiazolyl]- [ACD/Index Name]
2-(4-Fluorophenyl)-~{n}-(4-Pyridin-2-Yl-1,3-Thiazol-2-Yl)ethanamide
2-(4-fluorophenyl)-N-(4-(pyridin-2-yl)thiazol-2-yl)acetamide
2-(4-fluorophenyl)-N-[4-(pyridin-2-yl)-1,3-thiazol-2-yl]acetamide
847759-66-4 [RN]
Q2N

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.658
Molar Refractivity: 84.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.00
ACD/LogD (pH 5.5): 3.07
ACD/BCF (pH 5.5): 126.66
ACD/KOC (pH 5.5): 1113.27
ACD/LogD (pH 7.4): 3.05
ACD/BCF (pH 7.4): 122.17
ACD/KOC (pH 7.4): 1073.80
Polar Surface Area: 83 Å2
Polarizability: 33.4±0.5 10-24cm3
Surface Tension: 59.5±3.0 dyne/cm
Molar Volume: 228.6±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) =  3.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  502.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.37E-010  (Modified Grain method)
    Subcooled liquid VP: 2.41E-008 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):  14.59
       log Kow used: 3.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  689.53 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.16E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.697E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.33  (KowWin est)
  Log Kaw used:  -14.769  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.099
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1014
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7565  (months      )
   Biowin4 (Primary Survey Model) :   3.5273  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0913
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0714
 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):  3.21E-006 Pa (2.41E-008 mm Hg)
  Log Koa (Koawin est  ): 18.099
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.934 
       Octanol/air (Koa) model:  3.08E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.971 
       Mackay model           :  0.987 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.5912 E-12 cm3/molecule-sec
      Half-Life =     1.913 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.956 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.979 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.327E+004
      Log Koc:  4.726 

 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 = 1.867 (BCF = 73.57)
       log Kow used: 3.33 (estimated)

 Volatilization from Water:
    Henry LC:  4.16E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.491E+013  hours   (1.038E+012 days)
    Half-Life from Model Lake : 2.718E+014  hours   (1.132E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               9.71  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.55  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       1.07e-008       45.9         1000       
   Water     9.56            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  0.536           1.3e+004     0          
     Persistence Time: 2.79e+003 hr

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