ChemSpider 2D Image | Benfluorex | C19H20F3NO2

Benfluorex

  • Molecular FormulaC19H20F3NO2
  • Average mass351.363 Da
  • Monoisotopic mass351.144623 Da
  • ChemSpider ID2228

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Benfluorex [Wiki]
1-(m-Trifluoromethylphenyl)-2-(b-benzoyloxyethyl)aminopropane
2-((1-Methyl-2-[3-(trifluoromethyl)phenyl]ethyl)amino)ethyl benzoate
2-({1-[3-(Trifluormethyl)phenyl]-2-propanyl}amino)ethyl-benzoat [German] [ACD/IUPAC Name]
2-({1-[3-(Trifluoromethyl)phenyl]-2-propanyl}amino)ethyl benzoate [ACD/IUPAC Name]
2-({1-[3-(Trifluoromethyl)phenyl]propan-2-yl}amino)ethyl benzoate
2-[[1-Methyl-2-[3-(trifluoromethyl)phenyl]ethyl]amino]ethanol Benzoate (Ester)
2-[[a-Methyl-m-(trifluoromethyl)phenethyl]amino]ethanol Benzoate (Ester)
23602-78-0 [RN]
245-777-9 [EINECS]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

S 780 [DBID]
B7522_SIGMA [DBID]
BRN 4152887 [DBID]
DivK1c_000033 [DBID]
JP 992 [DBID]
JP-992 [DBID]
KBio1_000033 [DBID]
KBio2_000752 [DBID]
KBio2_003320 [DBID]
KBio2_005888 [DBID]
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  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      2213 (estimated with error: 89) NIST Spectra mainlib_292037, replib_248861
      2160 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 2 m; Column type: Packed; Start T: 240 C; CAS no: 23602780; Active phase: SE-30; Carrier gas: N2; Substrate: 1% se-30 on Anachrom ABS(80-100mesh); Data type: Kovats RI; Authors: Musumarra, G.; Scarlata, G.; Romano, G.; Cappello, G.; Clementi, S.; Giulietti, G., Qualitative organic analysis. Part 2. Identification of drugs by principal components analysis of standardized TLC data in four eluent systems and of retention indices on SE 30, J. Anal. Toxicol., 11, 1987, 154-163.) NIST Spectra nist ri

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

Density: 1.2±0.1 g/cm3
Boiling Point: 420.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.4±3.0 kJ/mol
Flash Point: 208.1±28.7 °C
Index of Refraction: 1.516
Molar Refractivity: 89.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 4.80
ACD/LogD (pH 5.5): 2.46
ACD/BCF (pH 5.5): 10.53
ACD/KOC (pH 5.5): 34.78
ACD/LogD (pH 7.4): 4.15
ACD/BCF (pH 7.4): 514.72
ACD/KOC (pH 7.4): 1699.69
Polar Surface Area: 38 Å2
Polarizability: 35.5±0.5 10-24cm3
Surface Tension: 35.8±3.0 dyne/cm
Molar Volume: 296.8±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) =  4.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  384.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  134.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.58E-006  (Modified Grain method)
    Subcooled liquid VP: 1.97E-005 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):  6.348
       log Kow used: 4.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0049 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.29E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.151E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.67  (KowWin est)
  Log Kaw used:  -6.278  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.948
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5706
   Biowin2 (Non-Linear Model)     :   0.4788
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0215  (months      )
   Biowin4 (Primary Survey Model) :   3.2750  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1628
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2293
 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):  0.00263 Pa (1.97E-005 mm Hg)
  Log Koa (Koawin est  ): 10.948
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00114 
       Octanol/air (Koa) model:  0.0218 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0396 
       Mackay model           :  0.0837 
       Octanol/air (Koa) model:  0.635 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  37.3934 E-12 cm3/molecule-sec
      Half-Life =     0.286 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.432 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0617 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.354E+005
      Log Koc:  5.372 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.004E-002  L/mol-sec
  Kb Half-Life at pH 8:     160.318  days   
  Kb Half-Life at pH 7:       4.389  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.897 (BCF = 788.4)
       log Kow used: 4.67 (estimated)

 Volatilization from Water:
    Henry LC:  1.29E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.508E+004  hours   (3545 days)
    Half-Life from Model Lake : 9.283E+005  hours   (3.868E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              64.58  percent
    Total biodegradation:        0.58  percent
    Total sludge adsorption:    63.99  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       0.0414          6.86         1000       
   Water     8.26            1.44e+003    1000       
   Soil      79.6            2.88e+003    1000       
   Sediment  12.1            1.3e+004     0          
     Persistence Time: 2.71e+003 hr




                    

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