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Search term: MF = 'C_{17}H_{18}FN'
ChemSpider 2D Image | (2E)-N-[2-(4-Fluorophenyl)ethyl]-3-phenyl-2-propen-1-amine | C17H18FN

(2E)-N-[2-(4-Fluorophenyl)ethyl]-3-phenyl-2-propen-1-amine

  • Molecular FormulaC17H18FN
  • Average mass255.330 Da
  • Monoisotopic mass255.142334 Da
  • ChemSpider ID4839067

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-N-[2-(4-Fluorophenyl)ethyl]-3-phenyl-2-propen-1-amine [ACD/IUPAC Name]
(2E)-N-[2-(4-Fluorophényl)éthyl]-3-phényl-2-propén-1-amine [French] [ACD/IUPAC Name]
(2E)-N-[2-(4-Fluorphenyl)ethyl]-3-phenyl-2-propen-1-amin [German] [ACD/IUPAC Name]
Benzeneethanamine, 4-fluoro-N-[(2E)-3-phenyl-2-propen-1-yl]- [ACD/Index Name]
(2E)-N-[2-(4-fluorophenyl)ethyl]-3-phenylprop-2-en-1-amine
(E)-N-[2-(4-fluorophenyl)ethyl]-3-phenylprop-2-en-1-amine
[2-(4-Fluoro-phenyl)-ethyl]-(3-phenyl-allyl)-amine
[2-(4-FLUOROPHENYL)ETHYL][(2E)-3-PHENYLPROP-2-EN-1-YL]AMINE
880805-47-0 [RN]
N-[2-(4-fluorophenyl)ethyl]-N-[(2E)-3-phenylprop-2-enyl]amine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-465/42767285 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 390.1±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 64.0±3.0 kJ/mol
    Flash Point: 189.7±24.6 °C
    Index of Refraction: 1.585
    Molar Refractivity: 79.5±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.37
    ACD/LogD (pH 5.5): 0.52
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.82
    ACD/LogD (pH 7.4): 1.38
    ACD/BCF (pH 7.4): 1.93
    ACD/KOC (pH 7.4): 13.15
    Polar Surface Area: 12 Å2
    Polarizability: 31.5±0.5 10-24cm3
    Surface Tension: 40.2±3.0 dyne/cm
    Molar Volume: 237.1±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) =  4.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  351.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  106.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.96E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000123 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):  33.66
       log Kow used: 4.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.9536 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.22E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.956E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.48  (KowWin est)
  Log Kaw used:  -5.302  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.782
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1526
   Biowin2 (Non-Linear Model)     :   0.0005
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1996  (months      )
   Biowin4 (Primary Survey Model) :   3.4724  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1327
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1558
 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):  0.0164 Pa (0.000123 mm Hg)
  Log Koa (Koawin est  ): 9.782
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000183 
       Octanol/air (Koa) model:  0.00149 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00656 
       Mackay model           :  0.0144 
       Octanol/air (Koa) model:  0.106 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 144.7278 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 152.3278 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.887 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.843 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     6.825000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     4.030 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     2.015 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.0105 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.203E+005
      Log Koc:  5.343 

 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 = 2.749 (BCF = 560.9)
       log Kow used: 4.48 (estimated)

 Volatilization from Water:
    Henry LC:  1.22E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       7670  hours   (319.6 days)
    Half-Life from Model Lake : 8.381E+004  hours   (3492 days)

 Removal In Wastewater Treatment:
    Total removal:              54.97  percent
    Total biodegradation:        0.51  percent
    Total sludge adsorption:    54.46  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       0.0304          1.23         1000       
   Water     11.7            1.44e+003    1000       
   Soil      77.2            2.88e+003    1000       
   Sediment  11.1            1.3e+004     0          
     Persistence Time: 1.85e+003 hr

    Click to predict properties on the Chemicalize site


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