ChemSpider 2D Image | Adipate | C6H8O4

Adipate

  • Molecular FormulaC6H8O4
  • Average mass144.126 Da
  • Monoisotopic mass144.043350 Da
  • ChemSpider ID173250

  • Charge - Charge

More details:

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

1,6-Hexanedioate
2K-ADIPATE
764-65-8 [RN]
Adipat [German] [ACD/IUPAC Name]
Adipate [ACD/IUPAC Name] [Wiki]
Adipate [French] [ACD/IUPAC Name]
adipate(2-)
hexanedioate
Hexanedioic acid, ion(2-) [ACD/Index Name]
1,4-butanedicarboxylic acid
More...

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

BRN 3904826 [DBID]
c0123 [DBID]
CHEBI:17128 [DBID]
ZINC01530348 [DBID]
  • Miscellaneous

    • Chemical Class:

      A dicarboxylic acid dianion obtained by the deprotonation of both the carboxy groups of adipic acid. ChEBI CHEBI:17128

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

Density:
Boiling Point: 338.5±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 64.0±6.0 kJ/mol
Flash Point: 196.1±0.0 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 0.08
ACD/LogD (pH 5.5): -1.50
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.48
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 80 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  0.23
    Log Kow (Exper. database match) =  0.08
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  310.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  101.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.28E-005  (Modified Grain method)
    MP  (exp database):  153.2 deg C
    BP  (exp database):  337.5 deg C
    VP  (exp database):  3.18E-07 mm Hg at 25 deg C
    Subcooled liquid VP: 5.89E-006 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.673e+005
       log Kow used: 0.08 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  3.08e+004 mg/L (34 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  42286 mg/L
    Wat Sol (Exper. database match) =  30800.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.53E-012  atm-m3/mole
   Group Method:   8.10E-013  atm-m3/mole
   Exper Database: 4.71E-12  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.471E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.08  (exp database)
  Log Kaw used:  -9.715  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  9.795
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8234
   Biowin2 (Non-Linear Model)     :   0.9020
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.6054  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.4080  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8374
   Biowin6 (MITI Non-Linear Model):   0.9084
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.3136
 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):  0.000785 Pa (5.89E-006 mm Hg)
  Log Koa (Koawin est  ): 9.795
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00382 
       Octanol/air (Koa) model:  0.00153 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.121 
       Mackay model           :  0.234 
       Octanol/air (Koa) model:  0.109 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.5893 E-12 cm3/molecule-sec
      Half-Life =     1.914 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.964 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.178 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  21.48
      Log Koc:  1.332 

 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: 0.08 (expkow database)

 Volatilization from Water:
    Henry LC:  4.71E-012 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River: 1.503E+008  hours   (6.261E+006 days)
    Half-Life from Model Lake : 1.639E+009  hours   (6.831E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.000167        45.9         1000       
   Water     34              208          1000       
   Soil      66              416          1000       
   Sediment  0.0594          1.87e+003    0          
     Persistence Time: 389 hr

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