ChemSpider 2D Image | 8,8'-Dihydroxy-3,3'-dimethyl-2,2'-binaphthalene-1,1',4,4'-tetrone | C22H14O6

8,8'-Dihydroxy-3,3'-dimethyl-2,2'-binaphthalene-1,1',4,4'-tetrone

  • Molecular FormulaC22H14O6
  • Average mass374.343 Da
  • Monoisotopic mass374.079041 Da
  • ChemSpider ID159790

More details:






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

(2,2'-Binaphthalene)-1,1',4,4'-tetrone, 8,8'-dihydroxy-3,3'-dimethyl-
[2,2'-Binaphthalene]-1,1',4,4'-tetrone, 8,8'-dihydroxy-3,3'-dimethyl- [ACD/Index Name]
8,8'-Dihydroxy-3,3'-diméthyl-2,2'-binaphtalène-1,1',4,4'-tétrone [French] [ACD/IUPAC Name]
8,8'-Dihydroxy-3,3'-dimethyl-2,2'-binaphthalene-1,1',4,4'-tetrone [ACD/IUPAC Name]
8,8'-Dihydroxy-3,3'-dimethyl-2,2'-binaphthalin-1,1',4,4'-tetron [German] [ACD/IUPAC Name]
3,3/'-Biplumbagin
3,3'-Biplumbagin
34341-27-0 [RN]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point: 568.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 88.5±3.0 kJ/mol
Flash Point: 311.9±26.6 °C
Index of Refraction: 1.713
Molar Refractivity: 97.0±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 5.01
ACD/LogD (pH 5.5): 3.90
ACD/BCF (pH 5.5): 506.88
ACD/KOC (pH 5.5): 2800.80
ACD/LogD (pH 7.4): 1.91
ACD/BCF (pH 7.4): 5.24
ACD/KOC (pH 7.4): 28.93
Polar Surface Area: 109 Å2
Polarizability: 38.5±0.5 10-24cm3
Surface Tension: 74.4±3.0 dyne/cm
Molar Volume: 247.6±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) =  4.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  599.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  258.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.78E-015  (Modified Grain method)
    Subcooled liquid VP: 6.41E-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):  1.384
       log Kow used: 4.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  29.91 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols
       Quinone/Hydroquinone

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.34E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.335E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.78  (KowWin est)
  Log Kaw used:  -15.865  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.645
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8283
   Biowin2 (Non-Linear Model)     :   0.0910
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3947  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2981  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2480
   Biowin6 (MITI Non-Linear Model):   0.0387
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3018
 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):  8.55E-011 Pa (6.41E-013 mm Hg)
  Log Koa (Koawin est  ): 20.645
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.51E+004 
       Octanol/air (Koa) model:  1.08E+008 
   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 =  31.4154 E-12 cm3/molecule-sec
      Half-Life =     0.340 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.086 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    34.222500 E-17 cm3/molecule-sec
      Half-Life =     0.033 Days (at 7E11 mol/cm3)
      Half-Life =     48.221 Min
   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    :  1.493E+005
      Log Koc:  5.174 

 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 = 2.141 (BCF = 138.4)
       log Kow used: 4.78 (estimated)

 Volatilization from Water:
    Henry LC:  3.34E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.392E+014  hours   (1.413E+013 days)
    Half-Life from Model Lake :   3.7E+015  hours   (1.542E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              69.53  percent
    Total biodegradation:        0.62  percent
    Total sludge adsorption:    68.91  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       0.732        1000       
   Water     9.11            900          1000       
   Soil      78              1.8e+003     1000       
   Sediment  12.8            8.1e+003     0          
     Persistence Time: 2.1e+003 hr




                    

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