ChemSpider 2D Image | 10b,10c-Dihydroazuleno[2,1,8-ija]azulene-5,10-dione | C16H10O2

10b,10c-Dihydroazuleno[2,1,8-ija]azulene-5,10-dione

  • Molecular FormulaC16H10O2
  • Average mass234.249 Da
  • Monoisotopic mass234.068085 Da
  • ChemSpider ID2033156

More details:

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

10b,10c-Dihydroazuleno[2,1,8-ija]azulen-5,10-dion [German] [ACD/IUPAC Name]
10b,10c-Dihydroazuleno[2,1,8-ija]azulene-5,10-dione [ACD/IUPAC Name]
10b,10c-Dihydroazuléno[2,1,8-ija]azulène-5,10-dione [French] [ACD/IUPAC Name]
Azuleno[2,1,8-ija]azulene-5,10-dione, 10b,10c-dihydro- [ACD/Index Name]
10b,10c-dihydroazuleno[2,1,8-ija]azulene-5,10-dione (en)
897093-52-6 [RN]
AC1MBK8M
AGN-PC-0KKIGK
AKOS004901591
AKOS024264423
More...

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

Density: 1.4±0.1 g/cm3
Boiling Point: 576.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.4±3.0 kJ/mol
Flash Point: 210.4±27.1 °C
Index of Refraction: 1.704
Molar Refractivity: 66.7±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.87
ACD/LogD (pH 5.5): 2.15
ACD/BCF (pH 5.5): 25.26
ACD/KOC (pH 5.5): 351.19
ACD/LogD (pH 7.4): 2.15
ACD/BCF (pH 7.4): 25.26
ACD/KOC (pH 7.4): 351.19
Polar Surface Area: 34 Å2
Polarizability: 26.4±0.5 10-24cm3
Surface Tension: 55.9±5.0 dyne/cm
Molar Volume: 171.9±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) =  2.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  377.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  136.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.95E-006  (Modified Grain method)
    Subcooled liquid VP: 6.51E-005 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):  283.5
       log Kow used: 2.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.5546 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.09E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.382E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.35  (KowWin est)
  Log Kaw used:  -7.430  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.780
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6497
   Biowin2 (Non-Linear Model)     :   0.2273
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6365  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4653  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3251
   Biowin6 (MITI Non-Linear Model):   0.0691
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4570
 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):  0.00868 Pa (6.51E-005 mm Hg)
  Log Koa (Koawin est  ): 9.780
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000346 
       Octanol/air (Koa) model:  0.00148 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0123 
       Mackay model           :  0.0269 
       Octanol/air (Koa) model:  0.106 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 166.7103 E-12 cm3/molecule-sec
      Half-Life =     0.064 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.770 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    12.804999 E-17 cm3/molecule-sec
      Half-Life =     0.089 Days (at 7E11 mol/cm3)
      Half-Life =      2.148 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0196 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  631.9
      Log Koc:  2.801 

 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 = 1.110 (BCF = 12.89)
       log Kow used: 2.35 (estimated)

 Volatilization from Water:
    Henry LC:  9.09E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.858E+005  hours   (4.108E+004 days)
    Half-Life from Model Lake : 1.075E+007  hours   (4.481E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.73  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.64  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       0.00677         0.897        1000       
   Water     18.7            900          1000       
   Soil      81.2            1.8e+003     1000       
   Sediment  0.118           8.1e+003     0          
     Persistence Time: 1.44e+003 hr

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