ChemSpider 2D Image | 2-Fluoro-5-methoxyaniline | C7H8FNO

2-Fluoro-5-methoxyaniline

  • Molecular FormulaC7H8FNO
  • Average mass141.143 Da
  • Monoisotopic mass141.058990 Da
  • ChemSpider ID11345595

More details:

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

2-Fluoro-5-methoxyaniline [ACD/IUPAC Name]
62257-15-2 [RN]
2-fluoro-5-methoxy-aniline
2-Fluoro-5-Methoxyaniline (en)
2-FLUORO-5-METHOXYANILINE|2-FLUORO-5-METHOXYANILINE
2-Fluoro-5-methoxybenzenamine
2-Fluoro-5-methoxy-phenylamine
3-Amino-4-fluoroanisole
3-Amino-4-fluoroanisole, 6-Fluoro-m-anisidine
3-Amino-4-fluoroanisole; 6-Fluoro-m-anisidine
More...

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

CCRIS 4693 [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: 237.6±20.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 47.4±3.0 kJ/mol
    Flash Point: 97.5±21.8 °C
    Index of Refraction: 1.532
    Molar Refractivity: 37.2±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 2
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 1.25
    ACD/LogD (pH 5.5): 1.19
    ACD/BCF (pH 5.5): 4.74
    ACD/KOC (pH 5.5): 105.88
    ACD/LogD (pH 7.4): 1.19
    ACD/BCF (pH 7.4): 4.74
    ACD/KOC (pH 7.4): 106.08
    Polar Surface Area: 35 Å2
    Polarizability: 14.7±0.5 10-24cm3
    Surface Tension: 37.6±3.0 dyne/cm
    Molar Volume: 119.9±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) =  1.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  219.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  33.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.103  (Modified Grain method)
    Subcooled liquid VP: 0.123 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):  5741
       log Kow used: 1.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11638 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.31E-007  atm-m3/mole
   Group Method:   4.99E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.332E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.36  (KowWin est)
  Log Kaw used:  -5.271  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.631
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2315
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2872  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6263  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3722
   Biowin6 (MITI Non-Linear Model):   0.0063
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3704
 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):  16.4 Pa (0.123 mm Hg)
  Log Koa (Koawin est  ): 6.631
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.83E-007 
       Octanol/air (Koa) model:  1.05E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.61E-006 
       Mackay model           :  1.46E-005 
       Octanol/air (Koa) model:  8.4E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.8296 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.639 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.06E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  52.7
      Log Koc:  1.722 

 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 = 0.345 (BCF = 2.214)
       log Kow used: 1.36 (estimated)

 Volatilization from Water:
    Henry LC:  4.99E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      140.6  hours   (5.859 days)
    Half-Life from Model Lake :       1634  hours   (68.06 days)

 Removal In Wastewater Treatment:
    Total removal:               2.21  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  percent
    Total to Air:                0.28  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.116           1.28         1000       
   Water     44.6            900          1000       
   Soil      55.2            1.8e+003     1000       
   Sediment  0.105           8.1e+003     0          
     Persistence Time: 609 hr

    Click to predict properties on the Chemicalize site


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