ChemSpider 2D Image | 1-(4-Fluorophenyl)-N-(4-methoxybenzyl)methanamine | C15H16FNO

1-(4-Fluorophenyl)-N-(4-methoxybenzyl)methanamine

  • Molecular FormulaC15H16FNO
  • Average mass245.292 Da
  • Monoisotopic mass245.121597 Da
  • ChemSpider ID645528

More details:

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

1-(4-Fluorophenyl)-N-(4-methoxybenzyl)methanamine [ACD/IUPAC Name]
1-(4-Fluorophényl)-N-(4-méthoxybenzyl)méthanamine [French] [ACD/IUPAC Name]
1-(4-Fluorphenyl)-N-(4-methoxybenzyl)methanamin [German] [ACD/IUPAC Name]
Benzenemethanamine, N-[(4-fluorophenyl)methyl]-4-methoxy- [ACD/Index Name]
(4-fluorobenzyl)(4-methoxybenzyl)amine
(4-fluorobenzyl)-(4-methoxybenzyl)amine
(4-fluorobenzyl)-(4-methoxybenzyl)-amine
(4-Fluoro-benzyl)-(4-methoxy-benzyl)-amine
[(4-fluorophenyl)methyl][(4-methoxyphenyl)methyl]amine
1-(4-Fluorophenyl)-N-[(4-methoxyphenyl)methyl]methanamine
More...

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

AG-690/11822018 [DBID]
BAS 03790281 [DBID]
ChemDiv3_002292 [DBID]
MFCD01134878 [DBID]
  • Miscellaneous

    • Safety:

      26-37-60 Alfa Aesar H56401
      36/37/38 Alfa Aesar H56401
      H315-H319-H335 Alfa Aesar H56401
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar H56401
      Warning Alfa Aesar H56401

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 350.2±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.5±3.0 kJ/mol
Flash Point: 165.6±23.7 °C
Index of Refraction: 1.555
Molar Refractivity: 70.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.39
ACD/LogD (pH 5.5): 0.63
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.27
ACD/LogD (pH 7.4): 1.90
ACD/BCF (pH 7.4): 6.35
ACD/KOC (pH 7.4): 42.60
Polar Surface Area: 21 Å2
Polarizability: 28.0±0.5 10-24cm3
Surface Tension: 38.4±3.0 dyne/cm
Molar Volume: 220.0±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) =  3.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  336.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  101.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.02E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000279 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):  250.1
       log Kow used: 3.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  74.716 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.48E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.478E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.52  (KowWin est)
  Log Kaw used:  -6.515  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.035
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1065
   Biowin2 (Non-Linear Model)     :   0.0005
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2165  (months      )
   Biowin4 (Primary Survey Model) :   3.6277  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1830
   Biowin6 (MITI Non-Linear Model):   0.0011
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3337
 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):  0.0372 Pa (0.000279 mm Hg)
  Log Koa (Koawin est  ): 10.035
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.06E-005 
       Octanol/air (Koa) model:  0.00266 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0029 
       Mackay model           :  0.00641 
       Octanol/air (Koa) model:  0.176 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 110.3764 E-12 cm3/molecule-sec
      Half-Life =     0.097 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.163 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00466 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.5E+004
      Log Koc:  4.398 

 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 = 2.014 (BCF = 103.2)
       log Kow used: 3.52 (estimated)

 Volatilization from Water:
    Henry LC:  7.48E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.226E+005  hours   (5108 days)
    Half-Life from Model Lake : 1.338E+006  hours   (5.573E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              13.49  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.31  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       0.0234          2.33         1000       
   Water     11              1.44e+003    1000       
   Soil      88              2.88e+003    1000       
   Sediment  0.996           1.3e+004     0          
     Persistence Time: 2.23e+003 hr

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