ChemSpider 2D Image | 4-(DIMETHYLAMINOMETHYL)-6-FLUORO-2-METHOXYPHENOL | C10H14FNO2

4-(DIMETHYLAMINOMETHYL)-6-FLUORO-2-METHOXYPHENOL

  • Molecular FormulaC10H14FNO2
  • Average mass199.222 Da
  • Monoisotopic mass199.100861 Da
  • ChemSpider ID14680134

More details:

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

103905-49-3 [RN]
4-(DIMETHYLAMINOMETHYL)-6-FLUORO-2-METHOXYPHENOL
4-[(Dimethylamino)methyl]-2-fluor-6-methoxyphenol [German] [ACD/IUPAC Name]
4-[(Dimethylamino)methyl]-2-fluoro-6-methoxyphenol [ACD/IUPAC Name]
4-[(Diméthylamino)méthyl]-2-fluoro-6-méthoxyphénol [French] [ACD/IUPAC Name]
Phenol, 4-[(dimethylamino)methyl]-2-fluoro-6-methoxy- [ACD/Index Name]
[103905-49-3] [RN]
4-((Dimethylamino)methyl)-2-fluoro-6-methoxyphenol
4-[(dimethylamino)methyl]-2-fluoro-6-methoxy-phenol
MFCD04972107
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 238.7±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 49.5±3.0 kJ/mol
    Flash Point: 98.2±25.9 °C
    Index of Refraction: 1.523
    Molar Refractivity: 52.7±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.23
    ACD/LogD (pH 5.5): -1.17
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): 0.43
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 15.82
    Polar Surface Area: 33 Å2
    Polarizability: 20.9±0.5 10-24cm3
    Surface Tension: 37.8±3.0 dyne/cm
    Molar Volume: 172.7±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) =  1.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  277.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  73.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000822  (Modified Grain method)
    Subcooled liquid VP: 0.00235 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):  3.548e+004
       log Kow used: 1.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.5106e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.12E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.073E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.29  (KowWin est)
  Log Kaw used:  -9.062  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.352
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1148
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0954  (months      )
   Biowin4 (Primary Survey Model) :   3.4026  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2734
   Biowin6 (MITI Non-Linear Model):   0.0023
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4169
 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):  0.313 Pa (0.00235 mm Hg)
  Log Koa (Koawin est  ): 10.352
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.57E-006 
       Octanol/air (Koa) model:  0.00552 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000346 
       Mackay model           :  0.000765 
       Octanol/air (Koa) model:  0.306 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 124.2641 E-12 cm3/molecule-sec
      Half-Life =     0.086 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.033 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.000556 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1218
      Log Koc:  3.086 

 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 = 0.294 (BCF = 1.97)
       log Kow used: 1.29 (estimated)

 Volatilization from Water:
    Henry LC:  2.12E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.898E+007  hours   (1.624E+006 days)
    Half-Life from Model Lake : 4.252E+008  hours   (1.772E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  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       0.000209        2.07         1000       
   Water     38.8            1.44e+003    1000       
   Soil      61.1            2.88e+003    1000       
   Sediment  0.0904          1.3e+004     0          
     Persistence Time: 1.38e+003 hr

    Click to predict properties on the Chemicalize site


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