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ChemSpider 2D Image | 5-Methoxysalicylic Acid | C8H8O4

5-Methoxysalicylic Acid

  • Molecular FormulaC8H8O4
  • Average mass168.147 Da
  • Monoisotopic mass168.042252 Da
  • ChemSpider ID68296

More details:

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

220-037-8 [EINECS]
2612-02-4 [RN]
2-Hydroxy-5-methoxybenzoesäure [German] [ACD/IUPAC Name]
2-Hydroxy-5-methoxybenzoic acid [ACD/IUPAC Name]
5-Methoxysalicylic Acid
6-hydroxy-m-Anisic acid
Acide 2-hydroxy-5-méthoxybenzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 2-hydroxy-5-methoxy- [ACD/Index Name]
2-Hydroxy-5-methoxybenzoate [ACD/IUPAC Name]
5-Methoxy-2-hydroxybenzoate
More...

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

MFCD00002459 [DBID]
146188_ALDRICH [DBID]
2612-02-04 [DBID]
55547_FLUKA [DBID]
AI3-24048 [DBID]
CCRIS 4693 [DBID]
NSC 2579 [DBID]
NSC2579 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 347.0±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 62.4±3.0 kJ/mol
Flash Point: 146.5±17.2 °C
Index of Refraction: 1.586
Molar Refractivity: 41.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.10
ACD/LogD (pH 5.5): -0.69
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.89
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 67 Å2
Polarizability: 16.5±0.5 10-24cm3
Surface Tension: 56.5±3.0 dyne/cm
Molar Volume: 124.4±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) =  2.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  326.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  117.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.71E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000142 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):  2463
       log Kow used: 2.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2081.8 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols-acid
       Salicylic Acid-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.40E-010  atm-m3/mole
   Group Method:   4.55E-012  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.536E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.33  (KowWin est)
  Log Kaw used:  -7.464  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.794
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0921
   Biowin2 (Non-Linear Model)     :   0.9980
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9137  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7297  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8734
   Biowin6 (MITI Non-Linear Model):   0.9095
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9945
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0189 Pa (0.000142 mm Hg)
  Log Koa (Koawin est  ): 9.794
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000158 
       Octanol/air (Koa) model:  0.00153 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00569 
       Mackay model           :  0.0125 
       Octanol/air (Koa) model:  0.109 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.1639 E-12 cm3/molecule-sec
      Half-Life =     0.879 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.552 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0091 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  17.05
      Log Koc:  1.232 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 2.33 (estimated)

 Volatilization from Water:
    Henry LC:  8.4E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.038E+005  hours   (3.766E+004 days)
    Half-Life from Model Lake :  9.86E+006  hours   (4.108E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.69  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.60  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       0.0154          21.1         1000       
   Water     19.8            360          1000       
   Soil      80              720          1000       
   Sediment  0.107           3.24e+003    0          
     Persistence Time: 737 hr

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