ChemSpider 2D Image | 2-(Carboxymethoxy)succinic acid | C6H8O7

2-(Carboxymethoxy)succinic acid

  • Molecular FormulaC6H8O7
  • Average mass192.124 Da
  • Monoisotopic mass192.027008 Da
  • ChemSpider ID33697

More details:

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

2-(Carboxymethoxy)bernsteinsäure [German] [ACD/IUPAC Name]
2-(Carboxymethoxy)succinic acid [ACD/IUPAC Name]
254-204-1 [EINECS]
Acide 2-(carboxyméthoxy)succinique [French] [ACD/IUPAC Name]
Butanedioic acid, 2-(carboxymethoxy)- [ACD/Index Name]
(Carboxymethoxy) succinic acid
(carboxymethoxy)succinic acid
2-(carboxymethoxy)butanedioic acid
38945-27-6 [RN]

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

C03600 [DBID]
CHEBI:17040 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.6±0.1 g/cm3
Boiling Point: 488.7±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 82.7±6.0 kJ/mol
Flash Point: 207.6±19.4 °C
Index of Refraction: 1.525
Molar Refractivity: 36.2±0.3 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: -1.39
ACD/LogD (pH 5.5): -6.06
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -6.86
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 121 Å2
Polarizability: 14.4±0.5 10-24cm3
Surface Tension: 79.8±3.0 dyne/cm
Molar Volume: 118.2±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) =  -0.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  389.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  161.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6E-007  (Modified Grain method)
    Subcooled liquid VP: 1.49E-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):  7.548e+005
       log Kow used: -0.94 (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:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.36E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.010E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.94  (KowWin est)
  Log Kaw used:  -15.016  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.076
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5268
   Biowin2 (Non-Linear Model)     :   0.2280
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.8597  (days        )
   Biowin4 (Primary Survey Model) :   4.7175  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7337
   Biowin6 (MITI Non-Linear Model):   0.7379
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0253
 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):  0.00199 Pa (1.49E-005 mm Hg)
  Log Koa (Koawin est  ): 14.076
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00151 
       Octanol/air (Koa) model:  29.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0517 
       Mackay model           :  0.108 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.6115 E-12 cm3/molecule-sec
      Half-Life =     0.607 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.288 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0798 (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: -0.94 (estimated)

 Volatilization from Water:
    Henry LC:  2.36E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.439E+013  hours   (1.433E+012 days)
    Half-Life from Model Lake : 3.751E+014  hours   (1.563E+013 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       2.79e-009       14.6         1000       
   Water     26.8            55.9         1000       
   Soil      73.2            112          1000       
   Sediment  0.0344          503          0          
     Persistence Time: 123 hr


Click to predict properties on the Chemicalize site

Feedback Form