ChemSpider 2D Image | 4-(Benzyloxy)-3-fluoroaniline | C13H12FNO

4-(Benzyloxy)-3-fluoroaniline

  • Molecular FormulaC13H12FNO
  • Average mass217.239 Da
  • Monoisotopic mass217.090286 Da
  • ChemSpider ID10707357

More details:

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

4-(Benzyloxy)-3-fluoranilin [German] [ACD/IUPAC Name]
4-(Benzyloxy)-3-fluoroaniline [ACD/IUPAC Name]
4-(Benzyloxy)-3-fluoroaniline [French] [ACD/IUPAC Name]
Benzenamine, 3-fluoro-4-(phenylmethoxy)- [ACD/Index Name]
MFCD08686866 [MDL number]
168268-00-6 [RN]
3-fluoro-4-phenylmethoxyaniline
AN-3202

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 368.8±27.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 61.5±3.0 kJ/mol
    Flash Point: 176.8±23.7 °C
    Index of Refraction: 1.598
    Molar Refractivity: 61.6±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.80
    ACD/LogD (pH 5.5): 2.83
    ACD/BCF (pH 5.5): 81.71
    ACD/KOC (pH 5.5): 803.75
    ACD/LogD (pH 7.4): 2.84
    ACD/BCF (pH 7.4): 85.24
    ACD/KOC (pH 7.4): 838.47
    Polar Surface Area: 35 Å2
    Polarizability: 24.4±0.5 10-24cm3
    Surface Tension: 45.5±3.0 dyne/cm
    Molar Volume: 180.6±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) =  3.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  333.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  103.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.51E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000319 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):  85.86
       log Kow used: 3.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  65.787 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.06E-008  atm-m3/mole
   Group Method:   6.43E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.834E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.07  (KowWin est)
  Log Kaw used:  -6.363  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.433
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1396
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1411  (months      )
   Biowin4 (Primary Survey Model) :   3.5214  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1308
   Biowin6 (MITI Non-Linear Model):   0.0011
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1837
 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):  0.0425 Pa (0.000319 mm Hg)
  Log Koa (Koawin est  ): 9.433
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.05E-005 
       Octanol/air (Koa) model:  0.000665 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00254 
       Mackay model           :  0.00561 
       Octanol/air (Koa) model:  0.0505 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 127.1804 E-12 cm3/molecule-sec
      Half-Life =     0.084 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.009 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00408 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2120
      Log Koc:  3.326 

 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 = 1.660 (BCF = 45.72)
       log Kow used: 3.07 (estimated)

 Volatilization from Water:
    Henry LC:  6.43E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.342E+004  hours   (559.3 days)
    Half-Life from Model Lake : 1.465E+005  hours   (6106 days)

 Removal In Wastewater Treatment:
    Total removal:               6.33  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.20  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       0.0524          2.02         1000       
   Water     15.1            1.44e+003    1000       
   Soil      84.4            2.88e+003    1000       
   Sediment  0.447           1.3e+004     0          
     Persistence Time: 1.63e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement