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Search term: 167683-93-4 (Found by approved synonym)
ChemSpider 2D Image | 2-Fluoro-4-methoxyphenol | C7H7FO2

2-Fluoro-4-methoxyphenol

  • Molecular FormulaC7H7FO2
  • Average mass142.128 Da
  • Monoisotopic mass142.043015 Da
  • ChemSpider ID2054953

More details:

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

167683-93-4 [RN]
2-Fluor-4-methoxybenzolol
2-Fluor-4-methoxyphenol [German] [ACD/IUPAC Name]
2-Fluoro-4-methoxyphenol [ACD/IUPAC Name]
2-Fluoro-4-méthoxyphénol [French] [ACD/IUPAC Name]
Phenol, 2-fluoro-4-methoxy- [ACD/Index Name]
[167683-93-4] [RN]
2-Ethyl-6-methyl-3-pyridinol [ACD/IUPAC Name]
2-ethyl-6-methyl-pyridin-3-ol;2-Ethyl-6-methyl-3-hydroxypyridine
2-FLUORO-4-METHOXYPHENOL|2-FLUORO-4-METHOXYPHENOL
More...

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

CCRIS 4693 [DBID]
ZINC02545252 [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: 199.9±20.0 °C at 760 mmHg
    Vapour Pressure: 0.2±0.4 mmHg at 25°C
    Enthalpy of Vaporization: 45.4±3.0 kJ/mol
    Flash Point: 100.6±18.3 °C
    Index of Refraction: 1.512
    Molar Refractivity: 34.8±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 1.59
    ACD/LogD (pH 5.5): 1.72
    ACD/BCF (pH 5.5): 11.98
    ACD/KOC (pH 5.5): 205.87
    ACD/LogD (pH 7.4): 1.72
    ACD/BCF (pH 7.4): 11.80
    ACD/KOC (pH 7.4): 202.66
    Polar Surface Area: 29 Å2
    Polarizability: 13.8±0.5 10-24cm3
    Surface Tension: 36.9±3.0 dyne/cm
    Molar Volume: 116.1±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) =  1.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  206.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  27.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.111  (Modified Grain method)
    Subcooled liquid VP: 0.118 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):  9158
       log Kow used: 1.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  28301 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.87E-008  atm-m3/mole
   Group Method:   1.51E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.267E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.79  (KowWin est)
  Log Kaw used:  -5.801  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.591
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1176
   Biowin2 (Non-Linear Model)     :   0.0017
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4764  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7729  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5912
   Biowin6 (MITI Non-Linear Model):   0.0331
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7290
 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):  15.7 Pa (0.118 mm Hg)
  Log Koa (Koawin est  ): 7.591
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.91E-007 
       Octanol/air (Koa) model:  9.57E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.89E-006 
       Mackay model           :  1.53E-005 
       Octanol/air (Koa) model:  0.000765 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.5135 E-12 cm3/molecule-sec
      Half-Life =     0.548 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.578 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1.11E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  315.4
      Log Koc:  2.499 

 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 = 0.681 (BCF = 4.802)
       log Kow used: 1.79 (estimated)

 Volatilization from Water:
    Henry LC:  1.51E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      463.5  hours   (19.31 days)
    Half-Life from Model Lake :       5156  hours   (214.8 days)

 Removal In Wastewater Treatment:
    Total removal:               2.18  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.00  percent
    Total to Air:                0.09  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.757           13.2         1000       
   Water     35.2            900          1000       
   Soil      63.9            1.8e+003     1000       
   Sediment  0.11            8.1e+003     0          
     Persistence Time: 744 hr

    Click to predict properties on the Chemicalize site


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