ChemSpider 2D Image | Naphthalic acid | C12H8O4

Naphthalic acid

  • Molecular FormulaC12H8O4
  • Average mass216.189 Da
  • Monoisotopic mass216.042252 Da
  • ChemSpider ID61511

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

1,8-Naphthalenedicarboxylic acid [ACD/Index Name] [ACD/IUPAC Name]
1,8-Naphthalic acid
1,8-Naphthalindicarbonsäure [German] [ACD/IUPAC Name]
208-247-8 [EINECS]
518-05-8 [RN]
Acide 1,8-naphtalènedicarboxylique [French] [ACD/IUPAC Name]
naphthalene-1,8-dicarboxylic acid
Naphthalic acid
1 , 8-naphthalic acid
1, 8-Naphthalic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

U1T26YEW8C [DBID]
NCI60_008003 [DBID]
NSC37065 [DBID]
UNII:U1T26YEW8C [DBID]
UNII-U1T26YEW8C [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 511.6±23.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 82.4±3.0 kJ/mol
    Flash Point: 277.3±19.1 °C
    Index of Refraction: 1.708
    Molar Refractivity: 58.0±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.98
    ACD/LogD (pH 5.5): -1.52
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -1.86
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 75 Å2
    Polarizability: 23.0±0.5 10-24cm3
    Surface Tension: 73.7±3.0 dyne/cm
    Molar Volume: 148.6±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) =  2.93
        Log Kow (Exper. database match) =  1.98
           Exper. Ref:  BioByte (1995)
    
     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):  6.41E-009  (Modified Grain method)
        MP  (exp database):  260 deg C
        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):  734.6
           log Kow used: 1.98 (expkow database)
           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]:  2.482E-012 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  1.98  (exp database)
      Log Kaw used:  -11.060  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  13.040
          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  ): 13.040
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.00945 
           Octanol/air (Koa) model:  2.69 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.255 
           Mackay model           :  0.431 
           Octanol/air (Koa) model:  0.995 
    
     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    :  828.2
          Log Koc:  2.918 
    
     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: 1.98 (expkow database)
    
     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:               2.23  percent
        Total biodegradation:        0.10  percent
        Total sludge adsorption:     2.13  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       2.83e-006       79.7         1000       
       Water     23              360          1000       
       Soil      76.9            720          1000       
       Sediment  0.0795          3.24e+003    0          
         Persistence Time: 707 hr
    
    
    
    
                        

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