ChemSpider 2D Image | 2-Fluoro-1-(1-naphthyl)ethanamine | C12H12FN

2-Fluoro-1-(1-naphthyl)ethanamine

  • Molecular FormulaC12H12FN
  • Average mass189.229 Da
  • Monoisotopic mass189.095383 Da
  • ChemSpider ID10826475

More details:






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

1-Naphthalenemethanamine, α-(fluoromethyl)- [ACD/Index Name]
2-Fluor-1-(1-naphthyl)ethanamin [German] [ACD/IUPAC Name]
2-Fluoro-1-(1-naphthyl)ethanamine [ACD/IUPAC Name]
2-Fluoro-1-(1-naphtyl)éthanamine [French] [ACD/IUPAC Name]
929972-46-3 [RN]
α-(Fluoromethyl)-1-naphthalenemethanamine
1932039-74-1 [RN]
1932785-77-7 [RN]
2-Ethylbenzeneboronic acid
2-fluoro-1-(naphthalen-1-yl)ethan-1-amine
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 330.6±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.3±3.0 kJ/mol
Flash Point: 164.4±11.6 °C
Index of Refraction: 1.606
Molar Refractivity: 57.3±0.3 cm3
#H bond acceptors: 1
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.39
ACD/LogD (pH 5.5): 0.45
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 6.15
ACD/LogD (pH 7.4): 2.00
ACD/BCF (pH 7.4): 16.68
ACD/KOC (pH 7.4): 218.47
Polar Surface Area: 26 Å2
Polarizability: 22.7±0.5 10-24cm3
Surface Tension: 42.7±3.0 dyne/cm
Molar Volume: 166.2±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) =  2.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  300.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  76.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000618  (Modified Grain method)
    Subcooled liquid VP: 0.00193 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):  3019
       log Kow used: 2.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  198.32 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 :   1.58E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.097E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.60  (KowWin est)
  Log Kaw used:  -5.190  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.790
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8113
   Biowin2 (Non-Linear Model)     :   0.8071
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8054  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6180  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2970
   Biowin6 (MITI Non-Linear Model):   0.0034
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4044
 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):  0.257 Pa (0.00193 mm Hg)
  Log Koa (Koawin est  ): 7.790
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.17E-005 
       Octanol/air (Koa) model:  1.51E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000421 
       Mackay model           :  0.000932 
       Octanol/air (Koa) model:  0.00121 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  62.3589 E-12 cm3/molecule-sec
      Half-Life =     0.172 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.058 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000676 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.345E+004
      Log Koc:  4.129 

 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 = 1.305 (BCF = 20.17)
       log Kow used: 2.60 (estimated)

 Volatilization from Water:
    Henry LC:  1.58E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       5099  hours   (212.5 days)
    Half-Life from Model Lake : 5.574E+004  hours   (2322 days)

 Removal In Wastewater Treatment:
    Total removal:               3.42  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.31  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.364           4.12         1000       
   Water     25.8            360          1000       
   Soil      73.6            720          1000       
   Sediment  0.212           3.24e+003    0          
     Persistence Time: 473 hr




                    

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