ChemSpider 2D Image | 4-(Carboxymethoxy)-3-methoxybenzoic acid | C10H10O6

4-(Carboxymethoxy)-3-methoxybenzoic acid

  • Molecular FormulaC10H10O6
  • Average mass226.183 Da
  • Monoisotopic mass226.047745 Da
  • ChemSpider ID4961411

More details:

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

19345-44-9 [RN]
4-(Carboxymethoxy)-3-methoxybenzoesäure [German] [ACD/IUPAC Name]
4-(Carboxymethoxy)-3-methoxybenzoic acid [ACD/IUPAC Name]
Acide 4-(carboxyméthoxy)-3-méthoxybenzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 4-(carboxymethoxy)-3-methoxy- [ACD/Index Name]
MFCD08068898

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 423.2±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 71.4±3.0 kJ/mol
    Flash Point: 169.8±18.1 °C
    Index of Refraction: 1.568
    Molar Refractivity: 52.7±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.20
    ACD/LogD (pH 5.5): -2.37
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -3.54
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 93 Å2
    Polarizability: 20.9±0.5 10-24cm3
    Surface Tension: 57.9±3.0 dyne/cm
    Molar Volume: 161.1±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) =  0.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  398.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  164.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.28E-007  (Modified Grain method)
    Subcooled liquid VP: 8.95E-006 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):  1.73e+004
       log Kow used: 0.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5642.4 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.00E-014  atm-m3/mole
   Group Method:   5.23E-013  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.643E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.77  (KowWin est)
  Log Kaw used:  -12.087  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.857
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1532
   Biowin2 (Non-Linear Model)     :   0.9994
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0356  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0690  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0623
   Biowin6 (MITI Non-Linear Model):   0.9539
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.3046
 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):  0.00119 Pa (8.95E-006 mm Hg)
  Log Koa (Koawin est  ): 12.857
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00251 
       Octanol/air (Koa) model:  1.77 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0832 
       Mackay model           :  0.167 
       Octanol/air (Koa) model:  0.993 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.0301 E-12 cm3/molecule-sec
      Half-Life =     0.821 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.850 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.125 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  39.42
      Log Koc:  1.596 

 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: 0.77 (estimated)

 Volatilization from Water:
    Henry LC:  2E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.403E+010  hours   (1.834E+009 days)
    Half-Life from Model Lake : 4.803E+011  hours   (2.001E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       5.08e-007       19.7         1000       
   Water     36.2            360          1000       
   Soil      63.8            720          1000       
   Sediment  0.0699          3.24e+003    0          
     Persistence Time: 598 hr

    Click to predict properties on the Chemicalize site


    Advertisement