ChemSpider 2D Image | 2-(3-Methoxyphenyl)-N-[3-(trifluoromethyl)benzyl]ethanamine | C17H18F3NO

2-(3-Methoxyphenyl)-N-[3-(trifluoromethyl)benzyl]ethanamine

  • Molecular FormulaC17H18F3NO
  • Average mass309.326 Da
  • Monoisotopic mass309.134064 Da
  • ChemSpider ID1618189

More details:

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

[2-(3-Methoxy-phenyl)-ethyl]-(3-trifluoromethyl-benzyl)-amine
2-(3-Methoxyphenyl)-N-[3-(trifluormethyl)benzyl]ethanamin [German] [ACD/IUPAC Name]
2-(3-Methoxyphenyl)-N-[3-(trifluoromethyl)benzyl]ethanamine [ACD/IUPAC Name]
2-(3-Méthoxyphényl)-N-[3-(trifluorométhyl)benzyl]éthanamine [French] [ACD/IUPAC Name]
Benzeneethanamine, 3-methoxy-N-[[3-(trifluoromethyl)phenyl]methyl]- [ACD/Index Name]
[2-(3-METHOXYPHENYL)ETHYL]({[3-(TRIFLUOROMETHYL)PHENYL]METHYL})AMINE
[2-(3-methoxyphenyl)ethyl]{[3-(trifluoromethyl)phenyl]methyl}amine

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

BAS 01124659 [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: 370.0±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.7±3.0 kJ/mol
Flash Point: 177.6±26.5 °C
Index of Refraction: 1.515
Molar Refractivity: 80.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.06
ACD/LogD (pH 5.5): 1.48
ACD/BCF (pH 5.5): 1.58
ACD/KOC (pH 5.5): 7.22
ACD/LogD (pH 7.4): 2.93
ACD/BCF (pH 7.4): 44.91
ACD/KOC (pH 7.4): 205.10
Polar Surface Area: 21 Å2
Polarizability: 31.8±0.5 10-24cm3
Surface Tension: 33.1±3.0 dyne/cm
Molar Volume: 265.8±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) =  4.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  354.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  117.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.28E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000105 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):  14.2
       log Kow used: 4.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.58698 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.40E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.669E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.56  (KowWin est)
  Log Kaw used:  -5.519  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.079
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4203
   Biowin2 (Non-Linear Model)     :   0.0424
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8941  (months      )
   Biowin4 (Primary Survey Model) :   3.1789  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0767
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2452
 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):  0.014 Pa (0.000105 mm Hg)
  Log Koa (Koawin est  ): 10.079
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000214 
       Octanol/air (Koa) model:  0.00294 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00768 
       Mackay model           :  0.0169 
       Octanol/air (Koa) model:  0.191 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  75.5161 E-12 cm3/molecule-sec
      Half-Life =     0.142 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.700 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0123 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.031E+005
      Log Koc:  5.308 

 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 = 2.808 (BCF = 642.2)
       log Kow used: 4.56 (estimated)

 Volatilization from Water:
    Henry LC:  7.4E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.392E+004  hours   (579.9 days)
    Half-Life from Model Lake :  1.52E+005  hours   (6332 days)

 Removal In Wastewater Treatment:
    Total removal:              59.15  percent
    Total biodegradation:        0.55  percent
    Total sludge adsorption:    58.60  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       0.0663          3.4          1000       
   Water     10.7            1.44e+003    1000       
   Soil      77              2.88e+003    1000       
   Sediment  12.2            1.3e+004     0          
     Persistence Time: 2.02e+003 hr

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