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Search term: CMMGLTBSFNWOBT (Found by InChIKey (skeleton match))
ChemSpider 2D Image | 2-Fluoro-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]benzamide | C16H12FN3OS

2-Fluoro-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]benzamide

  • Molecular FormulaC16H12FN3OS
  • Average mass313.349 Da
  • Monoisotopic mass313.068512 Da
  • ChemSpider ID1022713

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

2-Fluor-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]benzamid [German] [ACD/IUPAC Name]
2-Fluoro-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]benzamide [ACD/IUPAC Name]
2-Fluoro-N-[5-(3-méthylphényl)-1,3,4-thiadiazol-2-yl]benzamide [French] [ACD/IUPAC Name]
benzamide, 2-fluoro-N-[(2Z)-5-(3-methylphenyl)-1,3,4-thiadiazol-2(3H)-ylidene]-
Benzamide, 2-fluoro-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]- [ACD/Index Name]
2-fluoro-N-(5-(m-tolyl)-1,3,4-thiadiazol-2-yl)benzamide
2-Fluoro-N-(5-m-tolyl-3H-[1,3,4]thiadiazol-2-ylidene)-benzamide
2-fluoro-N-[(2Z)-5-(3-methylphenyl)-1,3,4-thiadiazol-2(3H)-ylidene]benzamide
310415-99-7 [RN]
AC1LO4OJ
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AM-900/12741001 [DBID]
ZINC00987481 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.659
    Molar Refractivity: 84.8±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.82
    ACD/LogD (pH 5.5): 3.23
    ACD/BCF (pH 5.5): 169.15
    ACD/KOC (pH 5.5): 1368.84
    ACD/LogD (pH 7.4): 3.17
    ACD/BCF (pH 7.4): 145.74
    ACD/KOC (pH 7.4): 1179.40
    Polar Surface Area: 83 Å2
    Polarizability: 33.6±0.5 10-24cm3
    Surface Tension: 58.6±3.0 dyne/cm
    Molar Volume: 230.0±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) =  3.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  528.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  225.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.61E-011  (Modified Grain method)
    Subcooled liquid VP: 5.15E-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):  13.81
       log Kow used: 3.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.928 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.50E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.078E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.36  (KowWin est)
  Log Kaw used:  -11.844  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.204
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0532
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9707  (months      )
   Biowin4 (Primary Survey Model) :   3.5460  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0311
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8670
 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):  6.87E-007 Pa (5.15E-009 mm Hg)
  Log Koa (Koawin est  ): 15.204
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.37 
       Octanol/air (Koa) model:  393 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.9055 E-12 cm3/molecule-sec
      Half-Life =     0.898 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.781 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2158
      Log Koc:  3.334 

 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 = 1.888 (BCF = 77.32)
       log Kow used: 3.36 (estimated)

 Volatilization from Water:
    Henry LC:  3.5E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.961E+010  hours   (1.234E+009 days)
    Half-Life from Model Lake :  3.23E+011  hours   (1.346E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              10.22  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    10.06  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       4.4e-005        21.6         1000       
   Water     9.49            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  0.574           1.3e+004     0          
     Persistence Time: 2.8e+003 hr

    Click to predict properties on the Chemicalize site


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