ChemSpider 2D Image | 3-Fluoro-4-(2-methoxyphenoxy)aniline | C13H12FNO2

3-Fluoro-4-(2-methoxyphenoxy)aniline

  • Molecular FormulaC13H12FNO2
  • Average mass233.238 Da
  • Monoisotopic mass233.085205 Da
  • ChemSpider ID21327648

More details:

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

3-Fluor-4-(2-methoxyphenoxy)anilin [German] [ACD/IUPAC Name]
3-Fluoro-4-(2-methoxyphenoxy)aniline [ACD/IUPAC Name]
3-Fluoro-4-(2-méthoxyphénoxy)aniline [French] [ACD/IUPAC Name]
946663-94-1 [RN]
Benzenamine, 3-fluoro-4-(2-methoxyphenoxy)- [ACD/Index Name]
[946663-94-1] [RN]
3-Fluoro-4-(2-methoxyphenoxy)phenylamine

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

MFCD08687843 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 335.1±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.8±3.0 kJ/mol
Flash Point: 156.5±26.5 °C
Index of Refraction: 1.582
Molar Refractivity: 63.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.48
ACD/LogD (pH 5.5): 2.38
ACD/BCF (pH 5.5): 37.45
ACD/KOC (pH 5.5): 463.16
ACD/LogD (pH 7.4): 2.38
ACD/BCF (pH 7.4): 38.11
ACD/KOC (pH 7.4): 471.29
Polar Surface Area: 44 Å2
Polarizability: 25.2±0.5 10-24cm3
Surface Tension: 43.1±3.0 dyne/cm
Molar Volume: 190.5±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) =  2.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  346.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  111.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.26E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000162 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):  185.2
       log Kow used: 2.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  150.91 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.87E-009  atm-m3/mole
   Group Method:   2.62E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.745E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.57  (KowWin est)
  Log Kaw used:  -6.931  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.501
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1434
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0256  (months      )
   Biowin4 (Primary Survey Model) :   3.5705  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3263
   Biowin6 (MITI Non-Linear Model):   0.0027
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1667
 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):  0.0216 Pa (0.000162 mm Hg)
  Log Koa (Koawin est  ): 9.501
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000139 
       Octanol/air (Koa) model:  0.000778 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00499 
       Mackay model           :  0.011 
       Octanol/air (Koa) model:  0.0586 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 152.4704 E-12 cm3/molecule-sec
      Half-Life =     0.070 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.842 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00799 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  835.2
      Log Koc:  2.922 

 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 = 1.282 (BCF = 19.14)
       log Kow used: 2.57 (estimated)

 Volatilization from Water:
    Henry LC:  2.62E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       3414  hours   (142.3 days)
    Half-Life from Model Lake : 3.738E+004  hours   (1557 days)

 Removal In Wastewater Treatment:
    Total removal:               3.33  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.21  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0589          1.68         1000       
   Water     20              1.44e+003    1000       
   Soil      79.7            2.88e+003    1000       
   Sediment  0.196           1.3e+004     0          
     Persistence Time: 1.36e+003 hr

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