ChemSpider 2D Image | (4-ethylphenyl)(3-fluorophenyl)methylamine | C15H16FN

(4-ethylphenyl)(3-fluorophenyl)methylamine

  • Molecular FormulaC15H16FN
  • Average mass229.293 Da
  • Monoisotopic mass229.126678 Da
  • ChemSpider ID4143553

More details:

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

(4-ethylphenyl)(3-fluorophenyl)methylamine
1-(4-Ethylphenyl)-1-(3-fluorophenyl)methanamine [ACD/IUPAC Name]
1-(4-Éthylphényl)-1-(3-fluorophényl)méthanamine [French] [ACD/IUPAC Name]
1-(4-Ethylphenyl)-1-(3-fluorphenyl)methanamin [German] [ACD/IUPAC Name]
852934-06-6 [RN]
Benzenemethanamine, α-(4-ethylphenyl)-3-fluoro- [ACD/Index Name]
(4-ethylphenyl)(3-fluorophenyl)methanamine
4-Ethyl-N-(3-fluorobenzyl)aniline [ACD/IUPAC Name]
95%
MFCD06655634 [MDL number]
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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: 336.0±32.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.9±3.0 kJ/mol
Flash Point: 167.5±13.0 °C
Index of Refraction: 1.567
Molar Refractivity: 68.6±0.3 cm3
#H bond acceptors: 1
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.84
ACD/LogD (pH 5.5): 0.59
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.43
ACD/LogD (pH 7.4): 2.29
ACD/BCF (pH 7.4): 20.02
ACD/KOC (pH 7.4): 169.55
Polar Surface Area: 26 Å2
Polarizability: 27.2±0.5 10-24cm3
Surface Tension: 40.3±3.0 dyne/cm
Molar Volume: 210.3±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) =  3.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  325.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  95.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000105  (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):  134.4
       log Kow used: 3.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  30.517 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 :   8.44E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.357E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.94  (KowWin est)
  Log Kaw used:  -5.462  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.402
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0369
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2351  (months      )
   Biowin4 (Primary Survey Model) :   3.5051  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0813
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0817
 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  ): 9.402
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.48E-005 
       Octanol/air (Koa) model:  0.000619 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00162 
       Mackay model           :  0.00357 
       Octanol/air (Koa) model:  0.0472 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  51.7683 E-12 cm3/molecule-sec
      Half-Life =     0.207 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.479 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    :  7.257E+004
      Log Koc:  4.861 

 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 = 2.336 (BCF = 216.6)
       log Kow used: 3.94 (estimated)

 Volatilization from Water:
    Henry LC:  8.44E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.051E+004  hours   (437.7 days)
    Half-Life from Model Lake : 1.147E+005  hours   (4781 days)

 Removal In Wastewater Treatment:
    Total removal:              27.40  percent
    Total biodegradation:        0.30  percent
    Total sludge adsorption:    27.10  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       0.099           4.96         1000       
   Water     12.3            1.44e+003    1000       
   Soil      84.4            2.88e+003    1000       
   Sediment  3.18            1.3e+004     0          
     Persistence Time: 1.87e+003 hr

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