ChemSpider 2D Image | [4-fluoro-3-(2-methoxyphenoxymethyl)phenyl]methanamine | C15H16FNO2

[4-fluoro-3-(2-methoxyphenoxymethyl)phenyl]methanamine

  • Molecular FormulaC15H16FNO2
  • Average mass261.291 Da
  • Monoisotopic mass261.116516 Da
  • ChemSpider ID16826407

More details:






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

[4-fluoro-3-(2-methoxyphenoxymethyl)phenyl]methanamine
1-{4-Fluor-3-[(2-methoxyphenoxy)methyl]phenyl}methanamin [German] [ACD/IUPAC Name]
1-{4-Fluoro-3-[(2-methoxyphenoxy)methyl]phenyl}methanamine [ACD/IUPAC Name]
1-{4-Fluoro-3-[(2-méthoxyphénoxy)méthyl]phényl}méthanamine [French] [ACD/IUPAC Name]
Benzenemethanamine, 4-fluoro-3-[(2-methoxyphenoxy)methyl]- [ACD/Index Name]
{4-fluoro-3-[(2-methoxyphenoxy)methyl]phenyl}methanamine
1-[4-FLUORO-3-(2-METHOXYPHENOXYMETHYL)PHENYL]METHANAMINE
1016718-24-3 [RN]
MFCD09811931 [MDL number]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 378.8±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 62.7±3.0 kJ/mol
Flash Point: 182.9±26.5 °C
Index of Refraction: 1.566
Molar Refractivity: 72.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.53
ACD/LogD (pH 5.5): -0.76
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.64
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 10.61
Polar Surface Area: 44 Å2
Polarizability: 28.8±0.5 10-24cm3
Surface Tension: 41.9±3.0 dyne/cm
Molar Volume: 222.3±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) =  2.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  357.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  122.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.32E-006  (Modified Grain method)
    Subcooled liquid VP: 8.68E-005 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):  1200
       log Kow used: 2.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  53.044 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 :   2.02E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.670E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.62  (KowWin est)
  Log Kaw used:  -8.083  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.703
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2308
   Biowin2 (Non-Linear Model)     :   0.0036
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1230  (months      )
   Biowin4 (Primary Survey Model) :   3.6817  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3224
   Biowin6 (MITI Non-Linear Model):   0.0024
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6072
 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):  0.0116 Pa (8.68E-005 mm Hg)
  Log Koa (Koawin est  ): 10.703
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000259 
       Octanol/air (Koa) model:  0.0124 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00928 
       Mackay model           :  0.0203 
       Octanol/air (Koa) model:  0.498 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  58.8780 E-12 cm3/molecule-sec
      Half-Life =     0.182 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.180 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0148 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.338E+004
      Log Koc:  4.126 

 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 = 1.319 (BCF = 20.86)
       log Kow used: 2.62 (estimated)

 Volatilization from Water:
    Henry LC:  2.02E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.685E+006  hours   (1.952E+005 days)
    Half-Life from Model Lake : 5.111E+007  hours   (2.13E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               3.49  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.38  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       0.00112         4.36         1000       
   Water     13.4            1.44e+003    1000       
   Soil      86.4            2.88e+003    1000       
   Sediment  0.145           1.3e+004     0          
     Persistence Time: 2.45e+003 hr




                    

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