ChemSpider 2D Image | 2-{[(5-Fluoro-2-methylphenyl)amino]methyl}-6-methoxyphenol | C15H16FNO2

2-{[(5-Fluoro-2-methylphenyl)amino]methyl}-6-methoxyphenol

  • Molecular FormulaC15H16FNO2
  • Average mass261.291 Da
  • Monoisotopic mass261.116516 Da
  • ChemSpider ID590634

More details:

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

2-{[(5-Fluor-2-methylphenyl)amino]methyl}-6-methoxyphenol [German] [ACD/IUPAC Name]
2-{[(5-Fluoro-2-methylphenyl)amino]methyl}-6-methoxyphenol [ACD/IUPAC Name]
2-{[(5-Fluoro-2-méthylphényl)amino]méthyl}-6-méthoxyphénol [French] [ACD/IUPAC Name]
Phenol, 2-[[(5-fluoro-2-methylphenyl)amino]methyl]-6-methoxy- [ACD/Index Name]
[306730-44-9] [RN]
2-[(5-fluoro-2-methylanilino)methyl]-6-methoxybenzenol
2-[(5-Fluoro-2-methyl-phenylamino)-methyl]-6-methoxy-phenol
306730-44-9 [RN]
JS-0310
MFCD00169367 [MDL number]

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

ZINC00041948 [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: 401.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.8±3.0 kJ/mol
Flash Point: 196.4±28.7 °C
Index of Refraction: 1.611
Molar Refractivity: 73.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.04
ACD/LogD (pH 5.5): 3.59
ACD/BCF (pH 5.5): 312.40
ACD/KOC (pH 5.5): 2124.27
ACD/LogD (pH 7.4): 3.58
ACD/BCF (pH 7.4): 310.27
ACD/KOC (pH 7.4): 2109.79
Polar Surface Area: 41 Å2
Polarizability: 29.2±0.5 10-24cm3
Surface Tension: 46.4±3.0 dyne/cm
Molar Volume: 212.5±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) =  3.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  371.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  135.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.69E-007  (Modified Grain method)
    Subcooled liquid VP: 9.86E-006 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):  44
       log Kow used: 3.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  320.19 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.68E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.009E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.12  (KowWin est)
  Log Kaw used:  -9.960  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.080
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1182
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0033  (months      )
   Biowin4 (Primary Survey Model) :   3.4241  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0894
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2143
 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):  0.00131 Pa (9.86E-006 mm Hg)
  Log Koa (Koawin est  ): 13.080
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00228 
       Octanol/air (Koa) model:  2.95 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0761 
       Mackay model           :  0.154 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 112.0804 E-12 cm3/molecule-sec
      Half-Life =     0.095 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.145 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.115 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8412
      Log Koc:  3.925 

 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 = 1.705 (BCF = 50.71)
       log Kow used: 3.12 (estimated)

 Volatilization from Water:
    Henry LC:  2.68E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.531E+008  hours   (1.471E+007 days)
    Half-Life from Model Lake : 3.852E+009  hours   (1.605E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               6.85  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.72  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       1.47e-005       2.29         1000       
   Water     10.2            1.44e+003    1000       
   Soil      89.5            2.88e+003    1000       
   Sediment  0.341           1.3e+004     0          
     Persistence Time: 2.73e+003 hr

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