ChemSpider 2D Image | N-Allyl-N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-fluorobenzamide | C18H13ClFN3OS

N-Allyl-N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-fluorobenzamide

  • Molecular FormulaC18H13ClFN3OS
  • Average mass373.832 Da
  • Monoisotopic mass373.045197 Da
  • ChemSpider ID1116862

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

Benzamide, N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-fluoro-N-2-propen-1-yl- [ACD/Index Name]
N-Allyl-N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-fluorobenzamide [ACD/IUPAC Name]
N-Allyl-N-[5-(4-chlorophényl)-1,3,4-thiadiazol-2-yl]-2-fluorobenzamide [French] [ACD/IUPAC Name]
N-Allyl-N-[5-(4-chlorphenyl)-1,3,4-thiadiazol-2-yl]-2-fluorbenzamid [German] [ACD/IUPAC Name]
488747-09-7 [RN]
benzamide, N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-fluoro-N-2-propenyl-
N-[5-(4-chlorophenyl)(1,3,4-thiadiazol-2-yl)](2-fluorophenyl)-N-prop-2-enylcarboxamide
N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-fluoro-N-(prop-2-en-1-yl)benzamide
N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-fluoro-N-prop-2-enylbenzamide
N1-allyl-N1-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-fluorobenzamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC01165342 [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: 508.3±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.9±3.0 kJ/mol
    Flash Point: 261.2±32.9 °C
    Index of Refraction: 1.644
    Molar Refractivity: 98.6±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.92
    ACD/LogD (pH 5.5): 4.24
    ACD/BCF (pH 5.5): 975.77
    ACD/KOC (pH 5.5): 4801.46
    ACD/LogD (pH 7.4): 4.24
    ACD/BCF (pH 7.4): 975.77
    ACD/KOC (pH 7.4): 4801.46
    Polar Surface Area: 74 Å2
    Polarizability: 39.1±0.5 10-24cm3
    Surface Tension: 56.4±3.0 dyne/cm
    Molar Volume: 272.3±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) =  4.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  529.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  226.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.47E-011  (Modified Grain method)
    Subcooled liquid VP: 4.99E-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):  0.319
       log Kow used: 4.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.2684 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.32E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.351E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.85  (KowWin est)
  Log Kaw used:  -10.588  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.438
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2127
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7053  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3619  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1161
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0921
 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):  6.65E-007 Pa (4.99E-009 mm Hg)
  Log Koa (Koawin est  ): 15.438
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.51 
       Octanol/air (Koa) model:  673 
   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 =  34.0449 E-12 cm3/molecule-sec
      Half-Life =     0.314 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.770 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9753
      Log Koc:  3.989 

 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 = 3.036 (BCF = 1086)
       log Kow used: 4.85 (estimated)

 Volatilization from Water:
    Henry LC:  6.32E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.791E+009  hours   (7.463E+007 days)
    Half-Life from Model Lake : 1.954E+010  hours   (8.142E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              72.39  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    71.75  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       0.00025         5.67         1000       
   Water     3.15            4.32e+003    1000       
   Soil      85.9            8.64e+003    1000       
   Sediment  10.9            3.89e+004    0          
     Persistence Time: 9.1e+003 hr

    Click to predict properties on the Chemicalize site


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