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ChemSpider 2D Image | Indeno[1,2-b]fluorene-6,12-dione | C20H10O2

Indeno[1,2-b]fluorene-6,12-dione

  • Molecular FormulaC20H10O2
  • Average mass282.292 Da
  • Monoisotopic mass282.068085 Da
  • ChemSpider ID10750738

More details:






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

Indeno[1,2-b]fluoren-6,12-dion [German] [ACD/IUPAC Name]
Indeno[1,2-b]fluorene-6,12-dione [ACD/Index Name] [ACD/IUPAC Name]
Indéno[1,2-b]fluorène-6,12-dione [French] [ACD/IUPAC Name]
5695-13-6 [RN]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 536.3±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.3±3.0 kJ/mol
Flash Point: 197.1±18.8 °C
Index of Refraction: 1.750
Molar Refractivity: 81.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 4.94
ACD/LogD (pH 5.5): 4.46
ACD/BCF (pH 5.5): 1441.91
ACD/KOC (pH 5.5): 6349.88
ACD/LogD (pH 7.4): 4.46
ACD/BCF (pH 7.4): 1441.91
ACD/KOC (pH 7.4): 6349.88
Polar Surface Area: 34 Å2
Polarizability: 32.3±0.5 10-24cm3
Surface Tension: 67.5±3.0 dyne/cm
Molar Volume: 200.2±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) =  5.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  478.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  202.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.31E-009  (Modified Grain method)
    Subcooled liquid VP: 9.81E-008 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):  0.05236
       log Kow used: 5.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0026976 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.51E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.293E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.11  (KowWin est)
  Log Kaw used:  -8.459  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.569
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6268
   Biowin2 (Non-Linear Model)     :   0.1294
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5304  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3960  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1900
   Biowin6 (MITI Non-Linear Model):   0.0598
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9020
 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):  1.31E-005 Pa (9.81E-008 mm Hg)
  Log Koa (Koawin est  ): 13.569
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.229 
       Octanol/air (Koa) model:  9.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.892 
       Mackay model           :  0.948 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.1056 E-12 cm3/molecule-sec
      Half-Life =     1.505 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.064 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.92 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7016
      Log Koc:  3.846 

 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 = 2.393 (BCF = 247.4)
       log Kow used: 5.11 (estimated)

 Volatilization from Water:
    Henry LC:  8.51E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.156E+007  hours   (4.816E+005 days)
    Half-Life from Model Lake : 1.261E+008  hours   (5.254E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              80.90  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    80.20  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       0.00639         36.1         1000       
   Water     7.61            900          1000       
   Soil      70.3            1.8e+003     1000       
   Sediment  22              8.1e+003     0          
     Persistence Time: 2.32e+003 hr




                    

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