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Search term: MF = 'C_{18}H_{16}F_{3}N_{3}O_{5}'
ChemSpider 2D Image | 5-(Trifluoromethyl)-1-{[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl}-2(1H)-pyridinone | C18H16F3N3O5

5-(Trifluoromethyl)-1-{[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl}-2(1H)-pyridinone

  • Molecular FormulaC18H16F3N3O5
  • Average mass411.332 Da
  • Monoisotopic mass411.104218 Da
  • ChemSpider ID1905906

More details:

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

2(1H)-Pyridinone, 5-(trifluoromethyl)-1-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]- [ACD/Index Name]
5-(Trifluormethyl)-1-{[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl}-2(1H)-pyridinon [German] [ACD/IUPAC Name]
5-(Trifluoromethyl)-1-{[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl}-2(1H)-pyridinone [ACD/IUPAC Name]
5-(Trifluorométhyl)-1-{[5-(3,4,5-triméthoxyphényl)-1,3,4-oxadiazol-2-yl]méthyl}-2(1H)-pyridinone [French] [ACD/IUPAC Name]

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

MLS000056279 [DBID]
SMR000068524 [DBID]
ZINC03441562 [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: 535.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.2±3.0 kJ/mol
Flash Point: 277.5±32.9 °C
Index of Refraction: 1.540
Molar Refractivity: 93.0±0.3 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 1.59
ACD/LogD (pH 5.5): 1.43
ACD/BCF (pH 5.5): 7.22
ACD/KOC (pH 5.5): 143.20
ACD/LogD (pH 7.4): 1.43
ACD/BCF (pH 7.4): 7.22
ACD/KOC (pH 7.4): 143.20
Polar Surface Area: 87 Å2
Polarizability: 36.9±0.5 10-24cm3
Surface Tension: 46.8±3.0 dyne/cm
Molar Volume: 296.5±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) =  0.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  527.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  225.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.79E-011  (Modified Grain method)
    Subcooled liquid VP: 5.36E-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):  498.5
       log Kow used: 0.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15.939 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.10E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.115E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.84  (KowWin est)
  Log Kaw used:  -14.066  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.906
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6372
   Biowin2 (Non-Linear Model)     :   0.7179
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5486  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.4167  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2334
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1448
 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):  7.15E-007 Pa (5.36E-009 mm Hg)
  Log Koa (Koawin est  ): 14.906
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.2 
       Octanol/air (Koa) model:  198 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 236.6422 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.542 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.810000 E-17 cm3/molecule-sec
      Half-Life =     1.415 Days (at 7E11 mol/cm3)
      Half-Life =     33.956 Hrs
   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    :  4.261E+004
      Log Koc:  4.629 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.84 (estimated)

 Volatilization from Water:
    Henry LC:  2.1E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.655E+012  hours   (2.356E+011 days)
    Half-Life from Model Lake : 6.169E+013  hours   (2.57E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       4.32e-007       1.05         1000       
   Water     49              4.32e+003    1000       
   Soil      50.9            8.64e+003    1000       
   Sediment  0.103           3.89e+004    0          
     Persistence Time: 1.64e+003 hr

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