ChemSpider 2D Image | [4-Hydroxy-3-(methoxycarbonyl)phenyl](oxo)acetic acid | C10H8O6

[4-Hydroxy-3-(methoxycarbonyl)phenyl](oxo)acetic acid

  • Molecular FormulaC10H8O6
  • Average mass224.167 Da
  • Monoisotopic mass224.032089 Da
  • ChemSpider ID210246

More details:

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

[4-Hydroxy-3-(methoxycarbonyl)phenyl](oxo)acetic acid [ACD/IUPAC Name]
[4-Hydroxy-3-(methoxycarbonyl)phenyl](oxo)essigsäure [German] [ACD/IUPAC Name]
6331-17-5 [RN]
Acide [4-hydroxy-3-(méthoxycarbonyl)phényl](oxo)acétique [French] [ACD/IUPAC Name]
Benzeneacetic acid, 4-hydroxy-3-(methoxycarbonyl)-α-oxo- [ACD/Index Name]
2-(4-Hydroxy-3-(methoxycarbonyl)phenyl)-2-oxoacetic acid
2-[4-hydroxy-3-(methoxycarbonyl)phenyl]-2-oxoacetic acid
7145-10-0 [RN]
MFCD30546791

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

NSC47043 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 403.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 69.1±3.0 kJ/mol
Flash Point: 162.5±22.2 °C
Index of Refraction: 1.593
Molar Refractivity: 51.5±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.35
ACD/LogD (pH 5.5): -1.84
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.53
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 101 Å2
Polarizability: 20.4±0.5 10-24cm3
Surface Tension: 66.7±3.0 dyne/cm
Molar Volume: 151.9±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) =  1.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  387.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  156.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.69E-007  (Modified Grain method)
    Subcooled liquid VP: 3.76E-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):  8717
       log Kow used: 1.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  70902 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 :   3.64E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.719E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.81  (KowWin est)
  Log Kaw used:  -10.827  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.637
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0035
   Biowin2 (Non-Linear Model)     :   0.9958
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2650  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.1785  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6594
   Biowin6 (MITI Non-Linear Model):   0.6232
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9096
 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):  0.000501 Pa (3.76E-006 mm Hg)
  Log Koa (Koawin est  ): 12.637
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00598 
       Octanol/air (Koa) model:  1.06 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.178 
       Mackay model           :  0.324 
       Octanol/air (Koa) model:  0.988 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.6383 E-12 cm3/molecule-sec
      Half-Life =     1.005 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.065 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.251 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.279E-001  L/mol-sec
  Kb Half-Life at pH 8:      35.195  days   
  Kb Half-Life at pH 7:     351.951  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 1.81 (estimated)

 Volatilization from Water:
    Henry LC:  3.64E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.408E+009  hours   (1.003E+008 days)
    Half-Life from Model Lake : 2.627E+010  hours   (1.095E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.10  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.01  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       1.45e-005       24.1         1000       
   Water     24.2            208          1000       
   Soil      75.7            416          1000       
   Sediment  0.0654          1.87e+003    0          
     Persistence Time: 433 hr

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