ChemSpider 2D Image | 1,1',4,4'-Tetrahydroxy-5,5'-diisopropyl-3,3'-dimethyl-2,2'-binaphthalene-6,6',7,7'-tetrone | C28H26O8

1,1',4,4'-Tetrahydroxy-5,5'-diisopropyl-3,3'-dimethyl-2,2'-binaphthalene-6,6',7,7'-tetrone

  • Molecular FormulaC28H26O8
  • Average mass490.501 Da
  • Monoisotopic mass490.162781 Da
  • ChemSpider ID9794862

More details:






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

[2,2'-Binaphthalene]-6,6',7,7'-tetrone, 1,1',4,4'-tetrahydroxy-3,3'-dimethyl-5,5'-bis(1-methylethyl)- [ACD/Index Name]
1,1',4,4'-Tétrahydroxy-5,5'-diisopropyl-3,3'-diméthyl-2,2'-binaphtalène-6,6',7,7'-tétrone [French] [ACD/IUPAC Name]
1,1',4,4'-Tetrahydroxy-5,5'-diisopropyl-3,3'-dimethyl-2,2'-binaphthalene-6,6',7,7'-tetrone [ACD/IUPAC Name]
1,1',4,4'-Tetrahydroxy-5,5'-diisopropyl-3,3'-dimethyl-2,2'-binaphthalin-6,6',7,7'-tetron [German] [ACD/IUPAC Name]
6,6',7,7'-Tetrahydroxy-5,5'-diisopropyl-3,3'-dimethyl-[2,2'-binaphthalene]-1,1',4,4'-tetraone
886578-07-0 [RN]
Apogossypolone
Apogossypolone (ApoG2)
CHEMBL1272170

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

Density: 1.5±0.1 g/cm3
Boiling Point: 364.8±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 70.7±6.0 kJ/mol
Flash Point: 188.6±24.4 °C
Index of Refraction: 1.680
Molar Refractivity: 126.2±0.4 cm3
#H bond acceptors: 8
#H bond donors: 4
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -0.38
ACD/LogD (pH 5.5): -1.44
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.15
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 149 Å2
Polarizability: 50.0±0.5 10-24cm3
Surface Tension: 70.2±5.0 dyne/cm
Molar Volume: 334.0±5.0 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) =  4.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  780.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  343.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.11E-024  (Modified Grain method)
    Subcooled liquid VP: 4.71E-021 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):  0.1577
       log Kow used: 4.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.001323 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 :   1.30E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.543E-024 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.35  (KowWin est)
  Log Kaw used:  -16.275  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.625
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1489
   Biowin2 (Non-Linear Model)     :   0.6259
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7551  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6578  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1891
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4110
 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):  6.28E-019 Pa (4.71E-021 mm Hg)
  Log Koa (Koawin est  ): 20.625
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.78E+012 
       Octanol/air (Koa) model:  1.04E+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 = 333.6083 E-12 cm3/molecule-sec
      Half-Life =     0.032 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.084 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   103.477509 E-17 cm3/molecule-sec
      Half-Life =     0.011 Days (at 7E11 mol/cm3)
      Half-Life =     15.948 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    :  5833
      Log Koc:  3.766 

 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 = 2.652 (BCF = 448.9)
       log Kow used: 4.35 (estimated)

 Volatilization from Water:
    Henry LC:  1.3E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.975E+014  hours   (4.156E+013 days)
    Half-Life from Model Lake : 1.088E+016  hours   (4.534E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              47.97  percent
    Total biodegradation:        0.46  percent
    Total sludge adsorption:    47.51  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       0.0191          0.197        1000       
   Water     22.8            360          1000       
   Soil      71              720          1000       
   Sediment  6.25            3.24e+003    0          
     Persistence Time: 491 hr




                    

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