ChemSpider 2D Image | 1-(3,4-Dihydroxyphenyl)-6,7-dihydroxy-1,2-dihydro-2,3-naphthalenedicarboxylic acid | C18H14O8

1-(3,4-Dihydroxyphenyl)-6,7-dihydroxy-1,2-dihydro-2,3-naphthalenedicarboxylic acid

  • Molecular FormulaC18H14O8
  • Average mass358.299 Da
  • Monoisotopic mass358.068878 Da
  • ChemSpider ID2299787

More details:

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

1-(3,4-Dihydroxyphenyl)-6,7-dihydroxy-1,2-dihydro-2,3-naphthalenedicarboxylic acid [ACD/IUPAC Name]
1-(3,4-Dihydroxyphenyl)-6,7-dihydroxy-1,2-dihydro-2,3-naphthalindicarbonsäure [German] [ACD/IUPAC Name]
2,3-Naphthalenedicarboxylic acid, 1-(3,4-dihydroxyphenyl)-1,2-dihydro-6,7-dihydroxy- [ACD/Index Name]
Acide 1-(3,4-dihydroxyphényl)-6,7-dihydroxy-1,2-dihydro-2,3-naphtalènedicarboxylique [French] [ACD/IUPAC Name]
130752-21-5 [RN]
2,3-Dicarboxy-6,7-dihydroxy-1-(3',4'-dihydroxy)phenyl-1,2-dihydronaphthalene
2,3-Naphthalenedicarboxylicacid, 1-(3,4-dihydroxyphenyl)-1,2-dihydro-6,7-dihydroxy-
KS I

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

Density: 1.7±0.1 g/cm3
Boiling Point: 713.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 109.5±3.0 kJ/mol
Flash Point: 399.2±29.4 °C
Index of Refraction: 1.765
Molar Refractivity: 86.8±0.3 cm3
#H bond acceptors: 8
#H bond donors: 6
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 2.57
ACD/LogD (pH 5.5): -1.26
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.14
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 156 Å2
Polarizability: 34.4±0.5 10-24cm3
Surface Tension: 104.7±3.0 dyne/cm
Molar Volume: 209.9±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) =  0.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  621.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  269.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.77E-016  (Modified Grain method)
    Subcooled liquid VP: 1.34E-013 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):  9891
       log Kow used: 0.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  671.99 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.94E-031  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.320E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.84  (KowWin est)
  Log Kaw used:  -28.547  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  29.387
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2403
   Biowin2 (Non-Linear Model)     :   0.9683
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2872  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.1922  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3154
   Biowin6 (MITI Non-Linear Model):   0.0556
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9399
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.79E-011 Pa (1.34E-013 mm Hg)
  Log Koa (Koawin est  ): 29.387
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.68E+005 
       Octanol/air (Koa) model:  5.98E+016 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 141.7988 E-12 cm3/molecule-sec
      Half-Life =     0.075 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.905 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.29E+005
      Log Koc:  5.360 

 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: 0.84 (estimated)

 Volatilization from Water:
    Henry LC:  6.94E-031 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.597E+027  hours   (6.654E+025 days)
    Half-Life from Model Lake : 1.742E+028  hours   (7.259E+026 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       2.97e-016       0.954        1000       
   Water     32              208          1000       
   Soil      68              416          1000       
   Sediment  0.0587          1.87e+003    0          
     Persistence Time: 397 hr

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