ChemSpider 2D Image | 2,6-Naphthalenedicarboxylate | C12H6O4

2,6-Naphthalenedicarboxylate

  • Molecular FormulaC12H6O4
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5305651

  • Charge - Charge

More details:

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

2,6-Naphtalènedicarboxylate [French] [ACD/IUPAC Name]
2,6-Naphthalenedicarboxylate [ACD/IUPAC Name]
2,6-Naphthalenedicarboxylic acid, ion(2-) [ACD/Index Name]
2,6-Naphthalindicarboxylat [German] [ACD/IUPAC Name]
naphthalene-2,6-dicarboxylate
105501-51-7 [RN]
2,6-naphtalenedicarboxylate
2,6-naphthalene dicarboxylate
CHEMBL99236

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

ZINC00156288 [DBID]

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

No predicted properties have been calculated for this compound.

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

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  422.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  176.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.4E-008  (Modified Grain method)
    Subcooled liquid VP: 2.38E-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):  113
       log Kow used: 2.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  33.317 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 :   2.13E-013  atm-m3/mole
   Group Method:   2.68E-014  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.611E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.93  (KowWin est)
  Log Kaw used:  -11.060  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.990
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9983
   Biowin2 (Non-Linear Model)     :   0.9917
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8971  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5513  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8722
   Biowin6 (MITI Non-Linear Model):   0.8693
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7947
 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):  0.000317 Pa (2.38E-006 mm Hg)
  Log Koa (Koawin est  ): 13.990
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00945 
       Octanol/air (Koa) model:  24 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.255 
       Mackay model           :  0.431 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.2219 E-12 cm3/molecule-sec
      Half-Life =     3.320 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    39.837 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.343 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  794.8
      Log Koc:  2.900 

 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: 2.93 (estimated)

 Volatilization from Water:
    Henry LC:  2.68E-014 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 3.212E+010  hours   (1.338E+009 days)
    Half-Life from Model Lake : 3.504E+011  hours   (1.46E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               5.14  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.02  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       6.86e-007       79.7         1000       
   Water     17              360          1000       
   Soil      82.7            720          1000       
   Sediment  0.25            3.24e+003    0          
     Persistence Time: 772 hr

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