ChemSpider 2D Image | levofenfluramine | C12H16F3N

levofenfluramine

  • Molecular FormulaC12H16F3N
  • Average mass231.257 Da
  • Monoisotopic mass231.123489 Da
  • ChemSpider ID59217
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(-)-Fenfluramine
(2R)-N-Ethyl-1-[3-(trifluormethyl)phenyl]-2-propanamin [German] [ACD/IUPAC Name]
(2R)-N-Ethyl-1-[3-(trifluoromethyl)phenyl]-2-propanamine [ACD/IUPAC Name]
(2R)-N-Éthyl-1-[3-(trifluorométhyl)phényl]-2-propanamine [French] [ACD/IUPAC Name]
(aR)-N-Eethyl-a-methyl-3-(trifluoromethyl)benzeneethanamine
(R)-(-)-Fenfluramine
(R)-fenfluramine
(R)-N-Ethyl-a-methyl-3-(trifluoromethyl)benzeneethanamine
37577-24-5 [RN]
6132
More...

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

Density: 1.1±0.1 g/cm3
Boiling Point: 243.1±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.0±3.0 kJ/mol
Flash Point: 100.8±25.9 °C
Index of Refraction: 1.455
Molar Refractivity: 58.2±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.05
ACD/LogD (pH 5.5): 0.25
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.26
ACD/LogD (pH 7.4): 0.69
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.52
Polar Surface Area: 12 Å2
Polarizability: 23.1±0.5 10-24cm3
Surface Tension: 26.3±3.0 dyne/cm
Molar Volume: 214.5±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) =  3.68
    Log Kow (Exper. database match) =  3.36
       Exper. Ref:  Sangster (1993)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  239.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  29.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0408  (Modified Grain method)
    BP  (exp database):  108-112 @ 12 mm Hg deg C
    Subcooled liquid VP: 0.0447 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):  412.2
       log Kow used: 3.36 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  35.886 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.73E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.012E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.36  (exp database)
  Log Kaw used:  -2.952  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.312
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3255
   Biowin2 (Non-Linear Model)     :   0.0140
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1247  (months      )
   Biowin4 (Primary Survey Model) :   3.2144  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0863
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2109
 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):  5.96 Pa (0.0447 mm Hg)
  Log Koa (Koawin est  ): 6.312
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.03E-007 
       Octanol/air (Koa) model:  5.04E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.82E-005 
       Mackay model           :  4.03E-005 
       Octanol/air (Koa) model:  4.03E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.0944 E-12 cm3/molecule-sec
      Half-Life =     0.323 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.878 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.92E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.119E+004
      Log Koc:  4.326 

 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 = 1.887 (BCF = 77.13)
       log Kow used: 3.36 (expkow database)

 Volatilization from Water:
    Henry LC:  2.73E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      34.17  hours   (1.424 days)
    Half-Life from Model Lake :      500.2  hours   (20.84 days)

 Removal In Wastewater Treatment:
    Total removal:              11.49  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.98  percent
    Total to Air:                1.35  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.261           7.76         1000       
   Water     13.3            1.44e+003    1000       
   Soil      85.6            2.88e+003    1000       
   Sediment  0.807           1.3e+004     0          
     Persistence Time: 1.51e+003 hr




                    

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