ChemSpider 2D Image | 3-(2-Fluorophenyl)-2-phenyl-1-propanamine | C15H16FN

3-(2-Fluorophenyl)-2-phenyl-1-propanamine

  • Molecular FormulaC15H16FN
  • Average mass229.293 Da
  • Monoisotopic mass229.126678 Da
  • ChemSpider ID4365529

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

3-(2-Fluorophenyl)-2-phenyl-1-propanamine [ACD/IUPAC Name]
3-(2-Fluorophényl)-2-phényl-1-propanamine [French] [ACD/IUPAC Name]
3-(2-Fluorphenyl)-2-phenyl-1-propanamin [German] [ACD/IUPAC Name]
Benzenepropanamine, 2-fluoro-β-phenyl- [ACD/Index Name]
(2R)-3-(2-fluorophenyl)-2-phenylpropan-1-amine
[3-(2-fluorophenyl)-2-phenylpropyl]amine hydrochloride
3-(2-Fluorophenyl)-2-phenyl-1-propanamine hydrochloride
3-(2-fluorophenyl)-2-phenylpropan-1-amine
3-(2-fluorophenyl)-2-phenylpropylamine
3-(2-Fluoro-phenyl)-2-phenyl-propylamine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZERO/005536 [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: 316.8±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 55.8±3.0 kJ/mol
    Flash Point: 156.3±12.5 °C
    Index of Refraction: 1.572
    Molar Refractivity: 68.5±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.39
    ACD/LogD (pH 5.5): -0.11
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): 1.01
    ACD/BCF (pH 7.4): 1.20
    ACD/KOC (pH 7.4): 11.39
    Polar Surface Area: 26 Å2
    Polarizability: 27.1±0.5 10-24cm3
    Surface Tension: 42.3±3.0 dyne/cm
    Molar Volume: 208.1±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) =  3.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  325.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  90.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000116  (Modified Grain method)
    Subcooled liquid VP: 0.000502 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):  150.1
       log Kow used: 3.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  29.709 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.02E-007  atm-m3/mole
   Group Method:   1.47E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.332E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.89  (KowWin est)
  Log Kaw used:  -5.380  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.270
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2197
   Biowin2 (Non-Linear Model)     :   0.0012
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1823  (months      )
   Biowin4 (Primary Survey Model) :   3.4415  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1386
   Biowin6 (MITI Non-Linear Model):   0.0012
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1955
 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):  0.0669 Pa (0.000502 mm Hg)
  Log Koa (Koawin est  ): 9.270
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.48E-005 
       Octanol/air (Koa) model:  0.000457 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00162 
       Mackay model           :  0.00357 
       Octanol/air (Koa) model:  0.0353 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  43.3694 E-12 cm3/molecule-sec
      Half-Life =     0.247 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.959 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00259 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.265E+004
      Log Koc:  4.917 

 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 = 2.292 (BCF = 196.1)
       log Kow used: 3.89 (estimated)

 Volatilization from Water:
    Henry LC:  1.47E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 6.031E+004  hours   (2513 days)
    Half-Life from Model Lake : 6.581E+005  hours   (2.742E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              25.31  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    25.02  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       0.0475          5.92         1000       
   Water     10.1            1.44e+003    1000       
   Soil      87.5            2.88e+003    1000       
   Sediment  2.32            1.3e+004     0          
     Persistence Time: 2.36e+003 hr

    Click to predict properties on the Chemicalize site


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