ChemSpider 2D Image | Methyl 5-fluoro-2-hydroxybenzoate | C8H7FO3

Methyl 5-fluoro-2-hydroxybenzoate

  • Molecular FormulaC8H7FO3
  • Average mass170.138 Da
  • Monoisotopic mass170.037918 Da
  • ChemSpider ID2063329

More details:

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

391-92-4 [RN]
5-Fluoro-2-hydroxybenzoate de méthyle [French] [ACD/IUPAC Name]
5-Fluoro-2-hydroxy-benzoic acid methyl ester
Benzoic acid, 5-fluoro-2-hydroxy-, methyl ester [ACD/Index Name]
Methyl 5-fluoro-2-hydroxybenzoate [ACD/IUPAC Name]
Methyl-5-fluorsalicylat [German] [ACD/IUPAC Name]
MFCD03427141 [MDL number]
[391-92-4] [RN]
'391-92-4 [EINECS]
4-Fluoro-2-(methoxycarbonyl)phenol, Methyl 5-fluorosalicylate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

554081_ALDRICH [DBID]
CCRIS 4693 [DBID]
ZINC00404176 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 239.1±25.0 °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: 98.4±23.2 °C
    Index of Refraction: 1.526
    Molar Refractivity: 39.9±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.72
    ACD/LogD (pH 5.5): 2.94
    ACD/BCF (pH 5.5): 100.38
    ACD/KOC (pH 5.5): 942.71
    ACD/LogD (pH 7.4): 2.93
    ACD/BCF (pH 7.4): 99.95
    ACD/KOC (pH 7.4): 938.72
    Polar Surface Area: 47 Å2
    Polarizability: 15.8±0.5 10-24cm3
    Surface Tension: 43.8±3.0 dyne/cm
    Molar Volume: 130.0±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) =  2.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  248.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  54.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00662  (Modified Grain method)
    Subcooled liquid VP: 0.0123 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):  940.9
       log Kow used: 2.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4128.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.31E-006  atm-m3/mole
   Group Method:   6.29E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.575E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.80  (KowWin est)
  Log Kaw used:  -3.663  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.463
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1465
   Biowin2 (Non-Linear Model)     :   0.0070
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6128  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8844  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6564
   Biowin6 (MITI Non-Linear Model):   0.0448
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7228
 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):  1.64 Pa (0.0123 mm Hg)
  Log Koa (Koawin est  ): 6.463
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.83E-006 
       Octanol/air (Koa) model:  7.13E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.61E-005 
       Mackay model           :  0.000146 
       Octanol/air (Koa) model:  5.7E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.9717 E-12 cm3/molecule-sec
      Half-Life =     2.693 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    32.317 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.000106 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  207.6
      Log Koc:  2.317 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.069E-001  L/mol-sec
  Kb Half-Life at pH 8:      38.769  days   
  Kb Half-Life at pH 7:       1.061  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.459 (BCF = 28.78)
       log Kow used: 2.80 (estimated)

 Volatilization from Water:
    Henry LC:  5.31E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      145.2  hours   (6.048 days)
    Half-Life from Model Lake :       1693  hours   (70.54 days)

 Removal In Wastewater Treatment:
    Total removal:               4.59  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.19  percent
    Total to Air:                0.29  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.61            64.6         1000       
   Water     20.2            900          1000       
   Soil      77.9            1.8e+003     1000       
   Sediment  0.299           8.1e+003     0          
     Persistence Time: 1.01e+003 hr

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