ChemSpider 2D Image | diospyrin | C22H14O6

diospyrin

  • Molecular FormulaC22H14O6
  • Average mass374.343 Da
  • Monoisotopic mass374.079041 Da
  • ChemSpider ID272400

More details:

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

[2,2'-Binaphthalene]-1,4,5',8'-tetrone, 1',5-dihydroxy-3',7-dimethyl- [ACD/Index Name]
1',5-Dihydroxy-3',7-diméthyl-2,2'-binaphtalène-1,4,5',8'-tétrone [French] [ACD/IUPAC Name]
1',5-Dihydroxy-3',7-dimethyl-2,2'-binaphthalene-1,4,5',8'-tetrone [ACD/IUPAC Name]
1',5-Dihydroxy-3',7-dimethyl-2,2'-binaphthalin-1,4,5',8'-tetron [German] [ACD/IUPAC Name]
28164-57-0 [RN]
diospyrin
O0IQZ8B2R7
[2,2'-Binaphthalene]-1,4,5',8'-tetrone, 1',5-dihydroxy-3', 7-dimethyl-
1',5-Dihydroxy-3',7-dimethyl-(2,2'-binaphthalene)-1,4,5',8'-tetrone
2,6'-bis(5-hydroxy-7-methyl-1,4-naphthoquinone)
More...

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

AIDS108046 [DBID]
AIDS-108046 [DBID]
C10332 [DBID]
NSC208730 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 732.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 110.7±3.0 kJ/mol
Flash Point: 410.6±29.4 °C
Index of Refraction: 1.718
Molar Refractivity: 97.4±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 5.37
ACD/LogD (pH 5.5): 3.14
ACD/BCF (pH 5.5): 89.37
ACD/KOC (pH 5.5): 499.80
ACD/LogD (pH 7.4): 0.55
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.29
Polar Surface Area: 109 Å2
Polarizability: 38.6±0.5 10-24cm3
Surface Tension: 77.2±3.0 dyne/cm
Molar Volume: 247.3±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):  602.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  260.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.39E-015  (Modified Grain method)
    Subcooled liquid VP: 5.21E-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) =  7.3038 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 :   6.73E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.947E-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:  -16.560  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.340
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9376
   Biowin2 (Non-Linear Model)     :   0.2409
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2450  (months      )
   Biowin4 (Primary Survey Model) :   3.1611  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3240
   Biowin6 (MITI Non-Linear Model):   0.0516
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8204
 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):  6.95E-011 Pa (5.21E-013 mm Hg)
  Log Koa (Koawin est  ): 21.340
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.32E+004 
       Octanol/air (Koa) model:  5.37E+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 =  78.3132 E-12 cm3/molecule-sec
      Half-Life =     0.137 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.639 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.275000 E-17 cm3/molecule-sec
      Half-Life =     0.504 Days (at 7E11 mol/cm3)
      Half-Life =     12.090 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    :  1.404E+005
      Log Koc:  5.147 

 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:  6.73E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.683E+015  hours   (7.013E+013 days)
    Half-Life from Model Lake : 1.836E+016  hours   (7.651E+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       8.53e-006       2.58         1000       
   Water     6.93            1.44e+003    1000       
   Soil      80.1            2.88e+003    1000       
   Sediment  13              1.3e+004     0          
     Persistence Time: 3.28e+003 hr

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