ChemSpider 2D Image | 4-Fluoro-N-(3-methoxybenzyl)-2-methylaniline | C15H16FNO

4-Fluoro-N-(3-methoxybenzyl)-2-methylaniline

  • Molecular FormulaC15H16FNO
  • Average mass245.292 Da
  • Monoisotopic mass245.121597 Da
  • ChemSpider ID692757

More details:

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

(4-Fluoro-2-methyl-phenyl)-(3-methoxy-benzyl)-amine
4-Fluor-N-(3-methoxybenzyl)-2-methylanilin [German] [ACD/IUPAC Name]
4-Fluoro-N-(3-methoxybenzyl)-2-methylaniline [ACD/IUPAC Name]
4-Fluoro-N-(3-méthoxybenzyl)-2-méthylaniline [French] [ACD/IUPAC Name]
Benzenemethanamine, N-(4-fluoro-2-methylphenyl)-3-methoxy- [ACD/Index Name]
(4-fluoro-2-methylphenyl)(3-methoxybenzyl)amine
355816-23-8 [RN]
4-fluoro-N-[(3-methoxyphenyl)methyl]-2-methylaniline
MFCD01134924

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

AG-690/11822062 [DBID]
BAS 01124691 [DBID]
ZINC00293378 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 363.4±37.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 60.9±3.0 kJ/mol
    Flash Point: 173.6±26.5 °C
    Index of Refraction: 1.586
    Molar Refractivity: 71.8±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.95
    ACD/LogD (pH 5.5): 3.93
    ACD/BCF (pH 5.5): 573.18
    ACD/KOC (pH 5.5): 3264.83
    ACD/LogD (pH 7.4): 3.94
    ACD/BCF (pH 7.4): 583.02
    ACD/KOC (pH 7.4): 3320.87
    Polar Surface Area: 21 Å2
    Polarizability: 28.5±0.5 10-24cm3
    Surface Tension: 40.4±3.0 dyne/cm
    Molar Volume: 214.1±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) =  3.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  336.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  105.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.54E-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):  12.7
       log Kow used: 3.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10.574 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.57E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.154E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.86  (KowWin est)
  Log Kaw used:  -5.979  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.839
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2264
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9822  (months      )
   Biowin4 (Primary Survey Model) :   3.4075  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0810
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3904
 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  ): 9.839
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.06E-005 
       Octanol/air (Koa) model:  0.00169 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0029 
       Mackay model           :  0.00641 
       Octanol/air (Koa) model:  0.119 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  80.7367 E-12 cm3/molecule-sec
      Half-Life =     0.132 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.590 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    :  4984
      Log Koc:  3.698 

 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 = 2.272 (BCF = 187.1)
       log Kow used: 3.86 (estimated)

 Volatilization from Water:
    Henry LC:  2.57E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.568E+004  hours   (1487 days)
    Half-Life from Model Lake : 3.894E+005  hours   (1.622E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              24.11  percent
    Total biodegradation:        0.27  percent
    Total sludge adsorption:    23.83  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       0.0507          3.18         1000       
   Water     11.6            1.44e+003    1000       
   Soil      85.9            2.88e+003    1000       
   Sediment  2.46            1.3e+004     0          
     Persistence Time: 2.02e+003 hr

    Click to predict properties on the Chemicalize site


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