ChemSpider 2D Image | 2-(Carboxymethyl)-3-hydroxy-4-oxo-2-oxetanecarboxylic acid | C6H6O7

2-(Carboxymethyl)-3-hydroxy-4-oxo-2-oxetanecarboxylic acid

  • Molecular FormulaC6H6O7
  • Average mass190.108 Da
  • Monoisotopic mass190.011353 Da
  • ChemSpider ID8300641

More details:

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

2-(Carboxymethyl)-3-hydroxy-4-oxo-2-oxetancarbonsäure [German] [ACD/IUPAC Name]
2-(Carboxymethyl)-3-hydroxy-4-oxo-2-oxetanecarboxylic acid [ACD/IUPAC Name]
Acide 2-(carboxyméthyl)-3-hydroxy-4-oxo-2-oxétanecarboxylique [French] [ACD/IUPAC Name]
27750-13-6 [RN]

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

Density: 1.9±0.1 g/cm3
Boiling Point: 617.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.1 mmHg at 25°C
Enthalpy of Vaporization: 105.1±6.0 kJ/mol
Flash Point: 263.5±25.0 °C
Index of Refraction: 1.609
Molar Refractivity: 34.1±0.3 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -1.69
ACD/LogD (pH 5.5): -5.97
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -6.25
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 121 Å2
Polarizability: 13.5±0.5 10-24cm3
Surface Tension: 114.5±3.0 dyne/cm
Molar Volume: 98.4±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) =  -1.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  415.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  173.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.85E-009  (Modified Grain method)
    Subcooled liquid VP: 6.34E-008 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: -1.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.27E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.628E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.03  (KowWin est)
  Log Kaw used:  -12.591  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.561
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9514
   Biowin2 (Non-Linear Model)     :   0.9938
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.5963  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.5496  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.1432
   Biowin6 (MITI Non-Linear Model):   0.9694
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.2455
 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):  8.45E-006 Pa (6.34E-008 mm Hg)
  Log Koa (Koawin est  ): 11.561
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.355 
       Octanol/air (Koa) model:  0.0893 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.928 
       Mackay model           :  0.966 
       Octanol/air (Koa) model:  0.877 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.7665 E-12 cm3/molecule-sec
      Half-Life =     3.866 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    46.394 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.947 (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: -1.03 (estimated)

 Volatilization from Water:
    Henry LC:  6.27E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.288E+011  hours   (5.365E+009 days)
    Half-Life from Model Lake : 1.405E+012  hours   (5.852E+010 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       3.89e-006       92.8         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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