ChemSpider 2D Image | 2-Fluoro-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]benzamide | C16H10FN3O3S

2-Fluoro-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]benzamide

  • Molecular FormulaC16H10FN3O3S
  • Average mass343.332 Da
  • Monoisotopic mass343.042694 Da
  • ChemSpider ID651989

More details:

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

2-Fluor-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]benzamid [German] [ACD/IUPAC Name]
2-Fluoro-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]benzamide [ACD/IUPAC Name]
2-Fluoro-N-[4-(4-nitrophényl)-1,3-thiazol-2-yl]benzamide [French] [ACD/IUPAC Name]
Benzamide, 2-fluoro-N-[4-(4-nitrophenyl)-2-thiazolyl]- [ACD/Index Name]
(2-fluorophenyl)-N-[4-(4-nitrophenyl)(1,3-thiazol-2-yl)]carboxamide
2-Fluoro-N-[4-(4-nitro-phenyl)-thiazol-2-yl]-benzamide
MFCD00986675

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

BIM-0048369.P001 [DBID]
CBMicro_048375 [DBID]
EU-0001029 [DBID]
ZINC00188276 [DBID]
ZINC01509819 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.686
    Molar Refractivity: 88.4±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.56
    ACD/LogD (pH 5.5): 3.39
    ACD/BCF (pH 5.5): 219.78
    ACD/KOC (pH 5.5): 1632.83
    ACD/LogD (pH 7.4): 2.78
    ACD/BCF (pH 7.4): 54.26
    ACD/KOC (pH 7.4): 403.15
    Polar Surface Area: 116 Å2
    Polarizability: 35.1±0.5 10-24cm3
    Surface Tension: 65.2±3.0 dyne/cm
    Molar Volume: 232.3±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) =  4.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  540.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  231.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.49E-011  (Modified Grain method)
    Subcooled liquid VP: 2.5E-009 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):  0.6732
       log Kow used: 4.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.6079 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.07E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.999E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.23  (KowWin est)
  Log Kaw used:  -13.901  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.131
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3208
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8097  (months      )
   Biowin4 (Primary Survey Model) :   3.4629  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2789
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8047
 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):  3.33E-007 Pa (2.5E-009 mm Hg)
  Log Koa (Koawin est  ): 18.131
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9 
       Octanol/air (Koa) model:  3.32E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.5872 E-12 cm3/molecule-sec
      Half-Life =     2.982 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    35.780 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.418E+004
      Log Koc:  4.152 

 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 = 2.559 (BCF = 361.9)
       log Kow used: 4.23 (estimated)

 Volatilization from Water:
    Henry LC:  3.07E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.534E+012  hours   (1.472E+011 days)
    Half-Life from Model Lake : 3.855E+013  hours   (1.606E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              41.52  percent
    Total biodegradation:        0.41  percent
    Total sludge adsorption:    41.11  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       7.66e-007       71.6         1000       
   Water     8.17            1.44e+003    1000       
   Soil      87.6            2.88e+003    1000       
   Sediment  4.27            1.3e+004     0          
     Persistence Time: 2.99e+003 hr

    Click to predict properties on the Chemicalize site


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