ChemSpider 2D Image | N-{4-Acetyl-5-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-4,5-dihydro-1,3,4-thiadiazol-2-yl}acetamide | C14H13F4N3O3S

N-{4-Acetyl-5-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-4,5-dihydro-1,3,4-thiadiazol-2-yl}acetamide

  • Molecular FormulaC14H13F4N3O3S
  • Average mass379.330 Da
  • Monoisotopic mass379.061371 Da
  • ChemSpider ID4058530

More details:

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

Acetamide, N-[4-acetyl-4,5-dihydro-5-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,3,4-thiadiazol-2-yl]- [ACD/Index Name]
N-{4-Acetyl-5-[3-(1,1,2,2-tetrafluorethoxy)phenyl]-4,5-dihydro-1,3,4-thiadiazol-2-yl}acetamid [German] [ACD/IUPAC Name]
N-{4-Acetyl-5-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-4,5-dihydro-1,3,4-thiadiazol-2-yl}acetamide [ACD/IUPAC Name]
N-{4-Acétyl-5-[3-(1,1,2,2-tétrafluoroéthoxy)phényl]-4,5-dihydro-1,3,4-thiadiazol-2-yl}acétamide [French] [ACD/IUPAC Name]
443105-23-5 [RN]
N-[3-acetyl-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide
N-{3-acetyl-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,3,4-thiadiazolin-5-yl}acetamide
N-{4-Acetyl-5-[3-(1,1,2,2-tetrafluoro-ethoxy)-phenyl]-4,5-dihydro-[1,3,4]thiadiazol-2-yl}-acetamide

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

EU-0056391 [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: 1.569
    Molar Refractivity: 82.6±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.68
    ACD/LogD (pH 5.5): 1.59
    ACD/BCF (pH 5.5): 9.59
    ACD/KOC (pH 5.5): 175.47
    ACD/LogD (pH 7.4): 1.57
    ACD/BCF (pH 7.4): 8.95
    ACD/KOC (pH 7.4): 163.80
    Polar Surface Area: 96 Å2
    Polarizability: 32.7±0.5 10-24cm3
    Surface Tension: 41.5±7.0 dyne/cm
    Molar Volume: 252.0±7.0 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) =  1.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  483.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  205.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.69E-010  (Modified Grain method)
    Subcooled liquid VP: 7E-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):  289
       log Kow used: 1.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  635.72 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.72E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.501E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.35  (KowWin est)
  Log Kaw used:  -9.631  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.981
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7251
   Biowin2 (Non-Linear Model)     :   0.6982
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0364  (months      )
   Biowin4 (Primary Survey Model) :   3.4296  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0159
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5616
 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):  9.33E-006 Pa (7E-008 mm Hg)
  Log Koa (Koawin est  ): 10.981
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.321 
       Octanol/air (Koa) model:  0.0235 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.921 
       Mackay model           :  0.963 
       Octanol/air (Koa) model:  0.653 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  92.6283 E-12 cm3/molecule-sec
      Half-Life =     0.115 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.386 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.942 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.887E+004
      Log Koc:  4.276 

 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 = 0.339 (BCF = 2.184)
       log Kow used: 1.35 (estimated)

 Volatilization from Water:
    Henry LC:  5.72E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.994E+008  hours   (8.306E+006 days)
    Half-Life from Model Lake : 2.175E+009  hours   (9.062E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.94  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  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       0.000996        2.77         1000       
   Water     37.8            1.44e+003    1000       
   Soil      62.2            2.88e+003    1000       
   Sediment  0.09            1.3e+004     0          
     Persistence Time: 1.41e+003 hr

    Click to predict properties on the Chemicalize site


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