ChemSpider 2D Image | 6-Methoxy-3-(5-{[3-(trifluoromethyl)phenyl]amino}-1,3,4-thiadiazol-2-yl)-2H-chromen-2-one | C19H12F3N3O3S

6-Methoxy-3-(5-{[3-(trifluoromethyl)phenyl]amino}-1,3,4-thiadiazol-2-yl)-2H-chromen-2-one

  • Molecular FormulaC19H12F3N3O3S
  • Average mass419.377 Da
  • Monoisotopic mass419.055145 Da
  • ChemSpider ID953063

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

2H-1-Benzopyran-2-one, 6-methoxy-3-[5-[[3-(trifluoromethyl)phenyl]amino]-1,3,4-thiadiazol-2-yl]- [ACD/Index Name]
6-Methoxy-3-(5-{[3-(trifluormethyl)phenyl]amino}-1,3,4-thiadiazol-2-yl)-2H-chromen-2-on [German] [ACD/IUPAC Name]
6-Methoxy-3-(5-{[3-(trifluoromethyl)phenyl]amino}-1,3,4-thiadiazol-2-yl)-2H-chromen-2-one [ACD/IUPAC Name]
6-Méthoxy-3-(5-{[3-(trifluorométhyl)phényl]amino}-1,3,4-thiadiazol-2-yl)-2H-chromén-2-one [French] [ACD/IUPAC Name]
329690-29-1 [RN]
6-(methyloxy)-3-(5-{[3-(trifluoromethyl)phenyl]amino}-1,3,4-thiadiazol-2-yl)-2H-chromen-2-one
6-methoxy-3-(5-((3-(trifluoromethyl)phenyl)amino)-1,3,4-thiadiazol-2-yl)-2H-chromen-2-one
6-methoxy-3-[5-[3-(trifluoromethyl)anilino]-1,3,4-thiadiazol-2-yl]chromen-2-one
AC1LLZQI
AGN-PC-0K0SB7
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/13507099 [DBID]
BAS 01289975 [DBID]
EU-0037152 [DBID]
ZINC00856284 [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: 579.5±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 86.7±3.0 kJ/mol
    Flash Point: 304.3±32.9 °C
    Index of Refraction: 1.635
    Molar Refractivity: 99.8±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 5.28
    ACD/LogD (pH 5.5): 4.63
    ACD/BCF (pH 5.5): 1946.42
    ACD/KOC (pH 5.5): 7870.95
    ACD/LogD (pH 7.4): 4.63
    ACD/BCF (pH 7.4): 1946.51
    ACD/KOC (pH 7.4): 7871.30
    Polar Surface Area: 102 Å2
    Polarizability: 39.6±0.5 10-24cm3
    Surface Tension: 59.0±3.0 dyne/cm
    Molar Volume: 278.8±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) =  3.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  557.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  239.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.61E-012  (Modified Grain method)
    Subcooled liquid VP: 9.54E-010 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):  1.403
       log Kow used: 3.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.26075 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.03E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.813E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.77  (KowWin est)
  Log Kaw used:  -12.433  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.203
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0998
   Biowin2 (Non-Linear Model)     :   0.0148
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7066  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1660  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0380
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0870
 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):  1.27E-007 Pa (9.54E-010 mm Hg)
  Log Koa (Koawin est  ): 16.203
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  23.6 
       Octanol/air (Koa) model:  3.92E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  68.9723 E-12 cm3/molecule-sec
      Half-Life =     0.155 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.861 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    25.199999 E-17 cm3/molecule-sec
      Half-Life =     0.045 Days (at 7E11 mol/cm3)
      Half-Life =      1.091 Hrs
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.918E+004
      Log Koc:  4.283 

 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 = 2.202 (BCF = 159.2)
       log Kow used: 3.77 (estimated)

 Volatilization from Water:
    Henry LC:  9.03E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.328E+011  hours   (5.532E+009 days)
    Half-Life from Model Lake : 1.448E+012  hours   (6.035E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              20.77  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    20.52  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       2.31e-005       0.844        1000       
   Water     4.33            4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  0.997           3.89e+004    0          
     Persistence Time: 7.89e+003 hr

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