ChemSpider 2D Image | 3-Phenyl-N-{1-[3-(trifluoromethyl)phenyl]-2-propanyl}-1-propanamine | C19H22F3N

3-Phenyl-N-{1-[3-(trifluoromethyl)phenyl]-2-propanyl}-1-propanamine

  • Molecular FormulaC19H22F3N
  • Average mass321.380 Da
  • Monoisotopic mass321.170441 Da
  • ChemSpider ID4392309

More details:

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

3-Phenyl-N-{1-[3-(trifluormethyl)phenyl]-2-propanyl}-1-propanamin [German] [ACD/IUPAC Name]
3-Phenyl-N-{1-[3-(trifluoromethyl)phenyl]-2-propanyl}-1-propanamine [ACD/IUPAC Name]
3-Phényl-N-{1-[3-(trifluorométhyl)phényl]-2-propanyl}-1-propanamine [French] [ACD/IUPAC Name]
Benzenepropanamine, N-[1-methyl-2-[3-(trifluoromethyl)phenyl]ethyl]- [ACD/Index Name]
[1-Methyl-2-(3-trifluoromethyl-phenyl)-ethyl]-(3-phenyl-propyl)-amine
3-phenyl-N-{1-[3-(trifluoromethyl)phenyl]propan-2-yl}propan-1-amine

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

Density: 1.1±0.1 g/cm3
Boiling Point: 384.3±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.3±3.0 kJ/mol
Flash Point: 186.2±27.9 °C
Index of Refraction: 1.511
Molar Refractivity: 87.4±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.58
ACD/LogD (pH 5.5): 1.94
ACD/BCF (pH 5.5): 3.17
ACD/KOC (pH 5.5): 10.54
ACD/LogD (pH 7.4): 2.48
ACD/BCF (pH 7.4): 11.21
ACD/KOC (pH 7.4): 37.32
Polar Surface Area: 12 Å2
Polarizability: 34.6±0.5 10-24cm3
Surface Tension: 32.7±3.0 dyne/cm
Molar Volume: 291.7±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) =  5.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  358.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  109.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.23E-005  (Modified Grain method)
    Subcooled liquid VP: 8.34E-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):  0.9009
       log Kow used: 5.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.053187 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.93E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.774E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.87  (KowWin est)
  Log Kaw used:  -3.922  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.792
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4654
   Biowin2 (Non-Linear Model)     :   0.0406
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8727  (months      )
   Biowin4 (Primary Survey Model) :   3.0208  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1474
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0643
 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):  0.0111 Pa (8.34E-005 mm Hg)
  Log Koa (Koawin est  ): 9.792
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00027 
       Octanol/air (Koa) model:  0.00152 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00965 
       Mackay model           :  0.0211 
       Octanol/air (Koa) model:  0.108 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  42.3319 E-12 cm3/molecule-sec
      Half-Life =     0.253 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.032 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0154 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.572E+006
      Log Koc:  6.197 

 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 = 3.823 (BCF = 6656)
       log Kow used: 5.87 (estimated)

 Volatilization from Water:
    Henry LC:  2.93E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      360.1  hours   (15 days)
    Half-Life from Model Lake :       4078  hours   (169.9 days)

 Removal In Wastewater Treatment:
    Total removal:              91.51  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.74  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       0.0751          6.06         1000       
   Water     3.5             1.44e+003    1000       
   Soil      39.4            2.88e+003    1000       
   Sediment  57.1            1.3e+004     0          
     Persistence Time: 3.55e+003 hr

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