ChemSpider 2D Image | Hypoxylone | C20H12O5

Hypoxylone

  • Molecular FormulaC20H12O5
  • Average mass332.306 Da
  • Monoisotopic mass332.068481 Da
  • ChemSpider ID391090

More details:

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

[1,2'-Binaphthalene]-1',4'-dione, 4,5,5'-trihydroxy- [ACD/Index Name]
4,5,5'-Trihydroxy-1,2'-binaphtalène-1',4'-dione [French] [ACD/IUPAC Name]
4,5,5'-Trihydroxy-1,2'-binaphthalene-1',4'-dione [ACD/IUPAC Name]
4,5,5'-Trihydroxy-1,2'-binaphthalin-1',4'-dion [German] [ACD/IUPAC Name]
89701-95-1 [RN]
Hypoxylone
[1,2'-BINAPHTHALENE]-1',4'-DIONE,4,5,5'- TRIHYDROXY-

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

C10355 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 685.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 104.2±3.0 kJ/mol
Flash Point: 382.5±28.0 °C
Index of Refraction: 1.792
Molar Refractivity: 90.8±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.26
ACD/LogD (pH 5.5): 3.73
ACD/BCF (pH 5.5): 372.80
ACD/KOC (pH 5.5): 2199.69
ACD/LogD (pH 7.4): 1.62
ACD/BCF (pH 7.4): 2.88
ACD/KOC (pH 7.4): 16.96
Polar Surface Area: 95 Å2
Polarizability: 36.0±0.5 10-24cm3
Surface Tension: 85.5±3.0 dyne/cm
Molar Volume: 214.1±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) =  3.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  564.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  242.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.02E-014  (Modified Grain method)
    Subcooled liquid VP: 6.92E-012 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):  13.06
       log Kow used: 3.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.1034 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 :   1.22E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.011E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.94  (KowWin est)
  Log Kaw used:  -18.302  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.242
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9504
   Biowin2 (Non-Linear Model)     :   0.5274
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5890  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4429  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2236
   Biowin6 (MITI Non-Linear Model):   0.0499
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5425
 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):  9.23E-010 Pa (6.92E-012 mm Hg)
  Log Koa (Koawin est  ): 22.242
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.25E+003 
       Octanol/air (Koa) model:  4.29E+009 
   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 = 223.8708 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.573 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 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    :  3.171E+004
      Log Koc:  4.501 

 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 = 1.492 (BCF = 31.02)
       log Kow used: 3.94 (estimated)

 Volatilization from Water:
    Henry LC:  1.22E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.748E+016  hours   (3.645E+015 days)
    Half-Life from Model Lake : 9.544E+017  hours   (3.977E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              27.40  percent
    Total biodegradation:        0.30  percent
    Total sludge adsorption:    27.10  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       1.84e-008       1.05         1000       
   Water     11              900          1000       
   Soil      86.7            1.8e+003     1000       
   Sediment  2.26            8.1e+003     0          
     Persistence Time: 1.88e+003 hr

Click to predict properties on the Chemicalize site


Advertisement