ChemSpider 2D Image | triflubazam | C17H13F3N2O2

triflubazam

  • Molecular FormulaC17H13F3N2O2
  • Average mass334.293 Da
  • Monoisotopic mass334.092926 Da
  • ChemSpider ID28907

More details:






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

1H-1,5-Benzodiazepine-2,4(3H,5H)-dione, 1-methyl-5-phenyl-7-(trifluoromethyl)- [ACD/Index Name]
1-Methyl-5-phenyl-7-(trifluormethyl)-1H-1,5-benzodiazepin-2,4(3H,5H)-dion [German] [ACD/IUPAC Name]
1-Methyl-5-phenyl-7-(trifluoromethyl)-1H-1,5-benzodiazepine-2,4(3H,5H)-dione [ACD/IUPAC Name]
1-Méthyl-5-phényl-7-(trifluorométhyl)-1H-1,5-benzodiazépine-2,4(3H,5H)-dione [French] [ACD/IUPAC Name]
22365-40-8 [RN]
3261
80D8H0388T
triflubazam [INN]
triflubazam [French] [INN]
triflubazam [Spanish] [INN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 0765367 [DBID]
ORF 8063 [DBID]
WE 352 [DBID]
  • Gas Chromatography
    • Retention Index (Kovats):

      2244 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 1.5 m; Column type: Packed; CAS no: 22365408; Active phase: SE-30; Carrier gas: He; Substrate: Chromosorb G HP (80-100 mesh); Data type: Kovats RI; Authors: Ramsey, J.D.; Lee, T.D.; Osselton, M.D.; Moffat, A.C., Gas-liquid chromatographic retention indices of 296 non-drug substances on SE-30 or OV-1 likely to be encountered in toxicological analyses, J. Chromatogr., 184, 1980, 185-206.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      2244 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Other; CAS no: 22365408; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Ardrey, R.E.; Moffat, A.C., Gas-liquid chromatographic retention indices of 1318 substances of toxicological interest on SE-30 or OV-1 stationary phase, J. Chromatogr., 220, 1981, 195-252.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 599.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.3±3.0 kJ/mol
Flash Point: 316.6±30.1 °C
Index of Refraction: 1.561
Molar Refractivity: 80.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.89
ACD/LogD (pH 5.5): 2.52
ACD/BCF (pH 5.5): 48.51
ACD/KOC (pH 5.5): 559.41
ACD/LogD (pH 7.4): 2.38
ACD/BCF (pH 7.4): 34.97
ACD/KOC (pH 7.4): 403.30
Polar Surface Area: 41 Å2
Polarizability: 31.7±0.5 10-24cm3
Surface Tension: 42.8±3.0 dyne/cm
Molar Volume: 246.8±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) =  2.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  466.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  197.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.93E-009  (Modified Grain method)
    Subcooled liquid VP: 1.9E-007 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):  67
       log Kow used: 2.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  426.72 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.76E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.924E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.41  (KowWin est)
  Log Kaw used:  -7.143  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.553
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6164
   Biowin2 (Non-Linear Model)     :   0.4437
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8610  (months      )
   Biowin4 (Primary Survey Model) :   3.5068  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1028
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9788
 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):  2.53E-005 Pa (1.9E-007 mm Hg)
  Log Koa (Koawin est  ): 9.553
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.118 
       Octanol/air (Koa) model:  0.000877 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.811 
       Mackay model           :  0.905 
       Octanol/air (Koa) model:  0.0656 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 146.4395 E-12 cm3/molecule-sec
      Half-Life =     0.073 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.876 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.985000 E-17 cm3/molecule-sec
      Half-Life =     1.163 Days (at 7E11 mol/cm3)
      Half-Life =     27.923 Hrs
   Fraction sorbed to airborne particulates (phi): 0.858 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4322
      Log Koc:  3.636 

 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 = 1.158 (BCF = 14.38)
       log Kow used: 2.41 (estimated)

 Volatilization from Water:
    Henry LC:  1.76E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.082E+005  hours   (2.534E+004 days)
    Half-Life from Model Lake : 6.635E+006  hours   (2.765E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.86  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.76  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       0.0313          1.65         1000       
   Water     19              1.44e+003    1000       
   Soil      80.8            2.88e+003    1000       
   Sediment  0.138           1.3e+004     0          
     Persistence Time: 1.64e+003 hr




                    

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