ChemSpider 2D Image | N-(4-Fluorobenzyl)ethanamine | C9H12FN

N-(4-Fluorobenzyl)ethanamine

  • Molecular FormulaC9H12FN
  • Average mass153.197 Da
  • Monoisotopic mass153.095383 Da
  • ChemSpider ID3903787

More details:

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

Benzenemethanamine, N-ethyl-4-fluoro- [ACD/Index Name]
ethyl[(4-fluorophenyl)methyl]amine
N-(4-Fluorbenzyl)ethanamin [German] [ACD/IUPAC Name]
N-(4-Fluorobenzyl)ethanamine [ACD/IUPAC Name]
N-(4-Fluorobenzyl)éthanamine [French] [ACD/IUPAC Name]
(R)-N-(4-chlorophenyl)-2-((1s,4S)-4-(6-fluoroquinolin-4-yl)cyclohexyl)propanamide;(R)-N-(4-chlorophenyl)-2-((1s,4S)-4-(6-fluoroquinolin-4-yl)cyclohexyl)propanamide
[162401-03-8] [RN]
162401-03-8 [RN]
5-(3-nitrophenyl)oxazole
89808-77-5 [RN]
More...
  • Miscellaneous

    • Safety:

      20-26-36/37/39-45-60 Alfa Aesar H56689
      34 Alfa Aesar H56689
      8 Alfa Aesar H56689
      Danger Alfa Aesar H56689
      H314 Alfa Aesar H56689
      P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501 Alfa Aesar H56689

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

Density: 1.0±0.1 g/cm3
Boiling Point: 197.3±15.0 °C at 760 mmHg
Vapour Pressure: 0.4±0.4 mmHg at 25°C
Enthalpy of Vaporization: 43.4±3.0 kJ/mol
Flash Point: 73.2±20.4 °C
Index of Refraction: 1.492
Molar Refractivity: 44.0±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.10
ACD/LogD (pH 5.5): -1.11
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.31
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.49
Polar Surface Area: 12 Å2
Polarizability: 17.5±0.5 10-24cm3
Surface Tension: 31.2±3.0 dyne/cm
Molar Volume: 151.8±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) =  2.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  203.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  7.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.302  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  9383
       log Kow used: 2.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7841 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.08E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.488E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.23  (KowWin est)
  Log Kaw used:  -4.070  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.300
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0185
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4781  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6834  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3340
   Biowin6 (MITI Non-Linear Model):   0.0047
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5707
 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):  36.9 Pa (0.277 mm Hg)
  Log Koa (Koawin est  ): 6.300
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.12E-008 
       Octanol/air (Koa) model:  4.9E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.93E-006 
       Mackay model           :  6.5E-006 
       Octanol/air (Koa) model:  3.92E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  83.5153 E-12 cm3/molecule-sec
      Half-Life =     0.128 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.537 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.72E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1610
      Log Koc:  3.207 

 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 = 1.015 (BCF = 10.34)
       log Kow used: 2.23 (estimated)

 Volatilization from Water:
    Henry LC:  2.08E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      349.7  hours   (14.57 days)
    Half-Life from Model Lake :       3918  hours   (163.3 days)

 Removal In Wastewater Treatment:
    Total removal:               2.64  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.42  percent
    Total to Air:                0.12  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.176           3.07         1000       
   Water     27              900          1000       
   Soil      72.7            1.8e+003     1000       
   Sediment  0.142           8.1e+003     0          
     Persistence Time: 853 hr

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