ChemSpider 2D Image | Fludorex | C11H14F3NO

Fludorex

  • Molecular FormulaC11H14F3NO
  • Average mass233.230 Da
  • Monoisotopic mass233.102753 Da
  • ChemSpider ID25259

More details:






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

(2-Methoxy-2-(3-(trifluoromethyl)phenyl)ethyl)methylamine
15221-81-5 [RN]
2483
2-Methoxy-N-methyl-2-[3-(trifluormethyl)phenyl]ethanamin [German] [ACD/IUPAC Name]
2-Methoxy-N-methyl-2-[3-(trifluoromethyl)phenyl]ethanamine [ACD/IUPAC Name]
2-Méthoxy-N-méthyl-2-[3-(trifluorométhyl)phényl]éthanamine [French] [ACD/IUPAC Name]
Benzeneethanamine, β-methoxy-N-methyl-3-(trifluoromethyl)- [ACD/Index Name]
Fludorex, (R)-
Fludorex, (S)-
More...

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

346FQP00BI [DBID]
UNII:346FQP00BI [DBID]
Win 11464 [DBID]
20R694R75F [DBID]
CMF459N95W [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 227.5±35.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 46.4±3.0 kJ/mol
Flash Point: 91.4±25.9 °C
Index of Refraction: 1.454
Molar Refractivity: 55.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.18
ACD/LogD (pH 5.5): -0.56
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.85
ACD/BCF (pH 7.4): 1.13
ACD/KOC (pH 7.4): 14.05
Polar Surface Area: 21 Å2
Polarizability: 22.0±0.5 10-24cm3
Surface Tension: 27.1±3.0 dyne/cm
Molar Volume: 204.7±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) =  2.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  240.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  35.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.035  (Modified Grain method)
    Subcooled liquid VP: 0.0432 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):  4340
       log Kow used: 2.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2345.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.81E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.475E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.15  (KowWin est)
  Log Kaw used:  -5.131  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.281
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0774
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1866  (months      )
   Biowin4 (Primary Survey Model) :   3.2704  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1785
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2743
 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):  5.76 Pa (0.0432 mm Hg)
  Log Koa (Koawin est  ): 7.281
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.21E-007 
       Octanol/air (Koa) model:  4.69E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.88E-005 
       Mackay model           :  4.17E-005 
       Octanol/air (Koa) model:  0.000375 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.0343 E-12 cm3/molecule-sec
      Half-Life =     0.382 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.578 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.02E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1233
      Log Koc:  3.091 

 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 = 0.956 (BCF = 9.031)
       log Kow used: 2.15 (estimated)

 Volatilization from Water:
    Henry LC:  1.81E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       4942  hours   (205.9 days)
    Half-Life from Model Lake : 5.404E+004  hours   (2252 days)

 Removal In Wastewater Treatment:
    Total removal:               2.42  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.31  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.283           9.16         1000       
   Water     25.7            1.44e+003    1000       
   Soil      73.9            2.88e+003    1000       
   Sediment  0.124           1.3e+004     0          
     Persistence Time: 1.25e+003 hr




                    

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