ChemSpider 2D Image | 2-(carboxymethyl)-5-oxo-2,5-dihydro-3-furoic acid | C7H6O6

2-(carboxymethyl)-5-oxo-2,5-dihydro-3-furoic acid

  • Molecular FormulaC7H6O6
  • Average mass186.119 Da
  • Monoisotopic mass186.016434 Da
  • ChemSpider ID389336

More details:

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

2-(Carboxymethyl)-5-oxo-2,5-dihydro-3-furancarbonsäure [German] [ACD/IUPAC Name]
2-(Carboxymethyl)-5-oxo-2,5-dihydro-3-furancarboxylic acid [ACD/IUPAC Name]
2-(carboxymethyl)-5-oxo-2,5-dihydro-3-furoic acid
2-Furanacetic acid, 3-carboxy-2,5-dihydro-5-oxo- [ACD/Index Name]
Acide 2-(carboxyméthyl)-5-oxo-2,5-dihydro-3-furanecarboxylique [French] [ACD/IUPAC Name]
16426-62-3 [RN]
2-(carboxymethyl)-5-oxo-2,5-dihydrofuran-3-carboxylic acid
3-Carboxy-2,5-dihydro-5-oxofuran-2-acetate
3-carboxy-2,5-dihydro-5-oxofuran-2-acetic acid
4-carboxy-2,5-dihydro-2-oxofuran-5-acetate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

C04553 [DBID]
CHEBI:16989 [DBID]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 544.4±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.1 mmHg at 25°C
Enthalpy of Vaporization: 90.0±6.0 kJ/mol
Flash Point: 233.0±20.8 °C
Index of Refraction: 1.571
Molar Refractivity: 36.8±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -1.36
ACD/LogD (pH 5.5): -5.40
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.69
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 101 Å2
Polarizability: 14.6±0.5 10-24cm3
Surface Tension: 77.7±3.0 dyne/cm
Molar Volume: 112.0±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) =  -1.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  398.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  153.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.36E-007  (Modified Grain method)
    Subcooled liquid VP: 8.9E-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):  1e+006
       log Kow used: -1.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.8194e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.22E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.068E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.10  (KowWin est)
  Log Kaw used:  -13.042  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.942
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9785
   Biowin2 (Non-Linear Model)     :   0.9968
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.6573  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.5793  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9325
   Biowin6 (MITI Non-Linear Model):   0.8999
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.3734
 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 (8.9E-006 mm Hg)
  Log Koa (Koawin est  ): 11.942
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00253 
       Octanol/air (Koa) model:  0.215 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0837 
       Mackay model           :  0.168 
       Octanol/air (Koa) model:  0.945 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.9903 E-12 cm3/molecule-sec
      Half-Life =     0.714 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.562 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 0.126 (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]:
    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: -1.10 (estimated)

 Volatilization from Water:
    Henry LC:  2.22E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.598E+011  hours   (1.499E+010 days)
    Half-Life from Model Lake : 3.925E+012  hours   (1.635E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       8.69e-008       10           1000       
   Water     34.4            208          1000       
   Soil      65.5            416          1000       
   Sediment  0.0596          1.87e+003    0          
     Persistence Time: 387 hr

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