ChemSpider 2D Image | Benzeneethanamine, N-(2-((bis(4-fluorophenyl)methyl)thio)ethyl)-N-methyl-3-(trifluoromethyl)- | C25H24F5NS

Benzeneethanamine, N-(2-((bis(4-fluorophenyl)methyl)thio)ethyl)-N-methyl-3-(trifluoromethyl)-

  • Molecular FormulaC25H24F5NS
  • Average mass465.522 Da
  • Monoisotopic mass465.154968 Da
  • ChemSpider ID117193

More details:

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

2-{[Bis(4-fluorophenyl)methyl]sulfanyl}-N-methyl-N-{2-[3-(trifluoromethyl)phenyl]ethyl}ethanamine [ACD/IUPAC Name]
2-{[Bis(4-fluorophényl)méthyl]sulfanyl}-N-méthyl-N-{2-[3-(trifluorométhyl)phényl]éthyl}éthanamine [French] [ACD/IUPAC Name]
2-{[Bis(4-fluorphenyl)methyl]sulfanyl}-N-methyl-N-{2-[3-(trifluormethyl)phenyl]ethyl}ethanamin [German] [ACD/IUPAC Name]
Benzeneethanamine, N-(2-((bis(4-fluorophenyl)methyl)thio)ethyl)-N-methyl-3-(trifluoromethyl)-
Benzeneethanamine, N-[2-[[bis(4-fluorophenyl)methyl]thio]ethyl]-N-methyl-3-(trifluoromethyl)- [ACD/Index Name]
146931-13-7 [RN]
Benzeneethanamine,N-[2-[[bis(4-fluorophenyl)methyl]thio]ethyl]-N-methyl-3-(trifluoromethyl)-
N-(2-(Bis(4-fluorophenyl)methylthio)ethyl)-N-methyl-N-(2-phenyl)ethylamine

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

Vuf 4576 [DBID]
Vuf-4576 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 489.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.6±3.0 kJ/mol
Flash Point: 249.7±28.7 °C
Index of Refraction: 1.551
Molar Refractivity: 119.9±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 7.37
ACD/LogD (pH 5.5): 4.11
ACD/BCF (pH 5.5): 176.13
ACD/KOC (pH 5.5): 241.98
ACD/LogD (pH 7.4): 5.76
ACD/BCF (pH 7.4): 7827.18
ACD/KOC (pH 7.4): 10753.31
Polar Surface Area: 29 Å2
Polarizability: 47.5±0.5 10-24cm3
Surface Tension: 38.4±3.0 dyne/cm
Molar Volume: 376.0±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) =  7.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  460.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  178.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.03E-009  (Modified Grain method)
    Subcooled liquid VP: 2.77E-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):  0.007079
       log Kow used: 7.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00018808 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.28E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.083E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.30  (KowWin est)
  Log Kaw used:  -6.757  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.057
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.7651
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.5139  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5721  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4889
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4742
 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):  3.69E-005 Pa (2.77E-007 mm Hg)
  Log Koa (Koawin est  ): 14.057
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0812 
       Octanol/air (Koa) model:  28 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.746 
       Mackay model           :  0.867 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  56.1859 E-12 cm3/molecule-sec
      Half-Life =     0.190 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.284 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.806 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.204E+008
      Log Koc:  8.343 

 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 = 4.401 (BCF = 2.518e+004)
       log Kow used: 7.30 (estimated)

 Volatilization from Water:
    Henry LC:  4.28E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.952E+005  hours   (1.23E+004 days)
    Half-Life from Model Lake :  3.22E+006  hours   (1.342E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              93.94  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.16  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       0.00878         4.57         1000       
   Water     0.702           4.32e+003    1000       
   Soil      47.1            8.64e+003    1000       
   Sediment  52.2            3.89e+004    0          
     Persistence Time: 1.25e+004 hr

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