ChemSpider 2D Image | 1,1'-Dihydroxy-2,2'-binaphthalene-3,3',4,4'-tetrone | C20H10O6

1,1'-Dihydroxy-2,2'-binaphthalene-3,3',4,4'-tetrone

  • Molecular FormulaC20H10O6
  • Average mass346.290 Da
  • Monoisotopic mass346.047729 Da
  • ChemSpider ID643298

More details:

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

[2,2'-Binaphthalene]-3,3',4,4'-tetrone, 1,1'-dihydroxy- [ACD/Index Name]
1,1'-Dihydroxy-2,2'-binaphtalène-3,3',4,4'-tétrone [French] [ACD/IUPAC Name]
1,1'-Dihydroxy-2,2'-binaphthalene-3,3',4,4'-tetrone [ACD/IUPAC Name]
1,1'-Dihydroxy-2,2'-binaphthalin-3,3',4,4'-tetron [German] [ACD/IUPAC Name]
2,2'-Bi(3-hydroxy-1,4-naphthoquinone)
2,2'-Bis(3-hydroxy-1,4-naphthoquinone)
33587-61-0 [RN]
4-HYDROXY-3-(1-HYDROXY-3,4-DIOXONAPHTHALEN-2-YL)NAPHTHALENE-1,2-DIONE
BI-LAWSONE
MFCD00191788 [MDL number]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.7±0.1 g/cm3
Boiling Point: 511.3±50.0 °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: 277.1±26.6 °C
Index of Refraction: 1.794
Molar Refractivity: 87.0±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.60
ACD/LogD (pH 5.5): 0.46
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 10.59
ACD/LogD (pH 7.4): -1.30
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 109 Å2
Polarizability: 34.5±0.5 10-24cm3
Surface Tension: 102.0±3.0 dyne/cm
Molar Volume: 204.7±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) =  2.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  610.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  264.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.96E-017  (Modified Grain method)
    Subcooled liquid VP: 1.65E-014 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):  37.25
       log Kow used: 2.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.43446 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.02E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.844E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.63  (KowWin est)
  Log Kaw used:  -17.908  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.538
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9001
   Biowin2 (Non-Linear Model)     :   0.5810
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7538  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6070  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0699
   Biowin6 (MITI Non-Linear Model):   0.0110
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3382
 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):  2.2E-012 Pa (1.65E-014 mm Hg)
  Log Koa (Koawin est  ): 20.538
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.36E+006 
       Octanol/air (Koa) model:  8.47E+007 
   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 =  46.4972 E-12 cm3/molecule-sec
      Half-Life =     0.230 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.760 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   116.639999 E-17 cm3/molecule-sec
      Half-Life =     0.010 Days (at 7E11 mol/cm3)
      Half-Life =     14.148 Min
   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    :  62.27
      Log Koc:  1.794 

 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 = 1.323 (BCF = 21.02)
       log Kow used: 2.63 (estimated)

 Volatilization from Water:
    Henry LC:  3.02E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.608E+016  hours   (1.503E+015 days)
    Half-Life from Model Lake : 3.936E+017  hours   (1.64E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               3.52  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.42  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       5.31e-005       0.226        1000       
   Water     18.1            360          1000       
   Soil      81.8            720          1000       
   Sediment  0.156           3.24e+003    0          
     Persistence Time: 759 hr

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