ChemSpider 2D Image | (S)-1-(3-fluorophenyl)ethanamine | C8H10FN

(S)-1-(3-fluorophenyl)ethanamine

  • Molecular FormulaC8H10FN
  • Average mass139.170 Da
  • Monoisotopic mass139.079727 Da
  • ChemSpider ID5471408

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(1S)-1-(3-Fluorophenyl)ethanamine [ACD/IUPAC Name]
(1S)-1-(3-Fluorophényl)éthanamine [French] [ACD/IUPAC Name]
(1S)-1-(3-Fluorphenyl)ethanamin [German] [ACD/IUPAC Name]
(S)-1-(3-fluorophenyl)ethanamine
(S)-1-(3-Fluorophenyl)ethylamine
444643-09-8 [RN]
Benzenemethanamine, 3-fluoro-α-methyl-, (αS)- [ACD/Index Name]
MFCD06761860 [MDL number]
(1R)-1-(3-Fluorophenyl)ethylamine
(1S)-1-(3-fluorophenyl)ethan-1-amine
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point: 182.6±15.0 °C at 760 mmHg
    Vapour Pressure: 0.8±0.3 mmHg at 25°C
    Enthalpy of Vaporization: 41.9±3.0 kJ/mol
    Flash Point: 72.1±8.3 °C
    Index of Refraction: 1.513
    Molar Refractivity: 39.3±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 2
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 1.49
    ACD/LogD (pH 5.5): -1.52
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): 0.00
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 5.85
    Polar Surface Area: 26 Å2
    Polarizability: 15.6±0.5 10-24cm3
    Surface Tension: 35.1±3.0 dyne/cm
    Molar Volume: 130.9±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) =  1.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  187.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  5.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.684  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3.115e+004
       log Kow used: 1.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16908 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.48E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.021E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.69  (KowWin est)
  Log Kaw used:  -4.412  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.102
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0251
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5091  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7037  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3723
   Biowin6 (MITI Non-Linear Model):   0.0067
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5852
 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):  83.1 Pa (0.623 mm Hg)
  Log Koa (Koawin est  ): 6.102
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.61E-008 
       Octanol/air (Koa) model:  3.1E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.3E-006 
       Mackay model           :  2.89E-006 
       Octanol/air (Koa) model:  2.48E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  45.0038 E-12 cm3/molecule-sec
      Half-Life =     0.238 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.852 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.1E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  994.3
      Log Koc:  2.998 

 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 = 0.599 (BCF = 3.974)
       log Kow used: 1.69 (estimated)

 Volatilization from Water:
    Henry LC:  9.48E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      729.8  hours   (30.41 days)
    Half-Life from Model Lake :       8060  hours   (335.8 days)

 Removal In Wastewater Treatment:
    Total removal:               2.10  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.95  percent
    Total to Air:                0.05  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.379           5.7          1000       
   Water     37.6            900          1000       
   Soil      62              1.8e+003     1000       
   Sediment  0.108           8.1e+003     0          
     Persistence Time: 713 hr

    Click to predict properties on the Chemicalize site


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