ChemSpider 2D Image | 3-(4-Fluorophenyl)-3-(2-furyl)-N-(1-phenylethyl)-1-propanamine | C21H22FNO

3-(4-Fluorophenyl)-3-(2-furyl)-N-(1-phenylethyl)-1-propanamine

  • Molecular FormulaC21H22FNO
  • Average mass323.404 Da
  • Monoisotopic mass323.168549 Da
  • ChemSpider ID2210414

More details:

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

2-Furanpropanamine, γ-(4-fluorophenyl)-N-(1-phenylethyl)- [ACD/Index Name]
3-(4-Fluorophenyl)-3-(2-furyl)-N-(1-phenylethyl)-1-propanamine [ACD/IUPAC Name]
3-(4-Fluorophényl)-3-(2-furyl)-N-(1-phényléthyl)-1-propanamine [French] [ACD/IUPAC Name]
3-(4-Fluorophenyl)-3-(2-furyl)-N-(1-phenylethyl)propan-1-amine
3-(4-Fluorphenyl)-3-(2-furyl)-N-(1-phenylethyl)-1-propanamin [German] [ACD/IUPAC Name]
[3-(4-FLUOROPHENYL)-3-(FURAN-2-YL)PROPYL](1-PHENYLETHYL)AMINE
3-(4-fluorophenyl)-3-(furan-2-yl)-N-(1-phenylethyl)propan-1-amine
385421-27-2 [RN]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 415.7±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 66.9±3.0 kJ/mol
    Flash Point: 205.2±28.7 °C
    Index of Refraction: 1.558
    Molar Refractivity: 94.5±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 4.10
    ACD/LogD (pH 5.5): 1.42
    ACD/BCF (pH 5.5): 1.32
    ACD/KOC (pH 5.5): 5.86
    ACD/LogD (pH 7.4): 2.54
    ACD/BCF (pH 7.4): 17.52
    ACD/KOC (pH 7.4): 77.83
    Polar Surface Area: 25 Å2
    Polarizability: 37.5±0.5 10-24cm3
    Surface Tension: 39.9±3.0 dyne/cm
    Molar Volume: 292.9±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) =  5.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  397.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  144.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.76E-007  (Modified Grain method)
    Subcooled liquid VP: 9.45E-006 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):  0.9243
       log Kow used: 5.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.5778 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.38E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.652E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.85  (KowWin est)
  Log Kaw used:  -6.012  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.862
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1202
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0491  (months      )
   Biowin4 (Primary Survey Model) :   3.3742  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0210
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0105
 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):  0.00126 Pa (9.45E-006 mm Hg)
  Log Koa (Koawin est  ): 11.862
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00238 
       Octanol/air (Koa) model:  0.179 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0792 
       Mackay model           :  0.16 
       Octanol/air (Koa) model:  0.935 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 199.3425 E-12 cm3/molecule-sec
      Half-Life =     0.054 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.644 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.12 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.129E+006
      Log Koc:  6.616 

 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 = 3.802 (BCF = 6344)
       log Kow used: 5.85 (estimated)

 Volatilization from Water:
    Henry LC:  2.38E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.424E+004  hours   (1843 days)
    Half-Life from Model Lake : 4.828E+005  hours   (2.012E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              91.39  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.63  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       0.0138          1.29         1000       
   Water     3.44            1.44e+003    1000       
   Soil      42.2            2.88e+003    1000       
   Sediment  54.3            1.3e+004     0          
     Persistence Time: 3.73e+003 hr

    Click to predict properties on the Chemicalize site


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