ChemSpider 2D Image | 2-Hydroxy-5-(methoxycarbonyl)benzoic acid | C9H8O5

2-Hydroxy-5-(methoxycarbonyl)benzoic acid

  • Molecular FormulaC9H8O5
  • Average mass196.157 Da
  • Monoisotopic mass196.037170 Da
  • ChemSpider ID16087129

More details:

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

1,3-Benzenedicarboxylic acid, 4-hydroxy-, 1-methyl ester [ACD/Index Name]
2-Hydroxy-5-(methoxycarbonyl)benzoesäure [German] [ACD/IUPAC Name]
2-Hydroxy-5-(methoxycarbonyl)benzoic acid [ACD/IUPAC Name]
79128-78-2 [RN]
Acide 2-hydroxy-5-(méthoxycarbonyl)benzoïque [French] [ACD/IUPAC Name]
[79128-78-2] [RN]
2-hydroxy-5-carbomethoxybenzoic acid
2-hydroxy-5-methoxycarbonylbenzoic acid
79247-78-2 [RN]
AGN-PC-0NK0EF
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point: 384.3±32.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 66.8±3.0 kJ/mol
    Flash Point: 158.5±18.6 °C
    Index of Refraction: 1.593
    Molar Refractivity: 46.8±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.40
    ACD/LogD (pH 5.5): -0.52
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -0.63
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 84 Å2
    Polarizability: 18.6±0.5 10-24cm3
    Surface Tension: 62.8±3.0 dyne/cm
    Molar Volume: 138.3±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) =  2.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  353.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  128.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.71E-006  (Modified Grain method)
    Subcooled liquid VP: 2.92E-005 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):  813.5
       log Kow used: 2.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  295.92 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.15E-011  atm-m3/mole
   Group Method:   1.90E-014  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.598E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.73  (KowWin est)
  Log Kaw used:  -8.427  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.157
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1210
   Biowin2 (Non-Linear Model)     :   0.9995
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0501  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8411  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9386
   Biowin6 (MITI Non-Linear Model):   0.9323
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9884
 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):  0.00389 Pa (2.92E-005 mm Hg)
  Log Koa (Koawin est  ): 11.157
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000771 
       Octanol/air (Koa) model:  0.0352 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0271 
       Mackay model           :  0.0581 
       Octanol/air (Koa) model:  0.738 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.8422 E-12 cm3/molecule-sec
      Half-Life =     2.209 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.507 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0426 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  11.23
      Log Koc:  1.050 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.458E-002  L/mol-sec
  Kb Half-Life at pH 8:     231.997  days   
  Kb Half-Life at pH 7:       6.352  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 2.73 (estimated)

 Volatilization from Water:
    Henry LC:  9.15E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.962E+006  hours   (3.734E+005 days)
    Half-Life from Model Lake : 9.777E+007  hours   (4.074E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               3.95  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.84  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       0.00168         53           1000       
   Water     17.6            360          1000       
   Soil      82.2            720          1000       
   Sediment  0.181           3.24e+003    0          
     Persistence Time: 765 hr

    Click to predict properties on the Chemicalize site


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