ChemSpider 2D Image | 4b,6a-Dihydroindeno[1,2,3-cd]fluoranthene | C22H14

4b,6a-Dihydroindeno[1,2,3-cd]fluoranthene

  • Molecular FormulaC22H14
  • Average mass278.347 Da
  • Monoisotopic mass278.109558 Da
  • ChemSpider ID2033163

More details:

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

4b,6a-Dihydroindeno[1,2,3-cd]fluoranthen [German] [ACD/IUPAC Name]
4b,6a-Dihydroindeno[1,2,3-cd]fluoranthene [ACD/IUPAC Name]
4b,6a-Dihydroindéno[1,2,3-cd]fluoranthène [French] [ACD/IUPAC Name]
Indeno[1,2,3-cd]fluoranthene, 4b,6a-dihydro- [ACD/Index Name]
4b,6a-dihydroindeno[1,2,3-cd]fluoranthene (en)
681474-63-5 [RN]
AC1MBK97
AGN-PC-0KKIGR
AKOS004907052
MFCD01194268

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 470.6±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 70.5±0.8 kJ/mol
    Flash Point: 231.7±22.8 °C
    Index of Refraction: 1.748
    Molar Refractivity: 88.2±0.3 cm3
    #H bond acceptors: 0
    #H bond donors: 0
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 1
    ACD/LogP: 6.36
    ACD/LogD (pH 5.5): 6.09
    ACD/BCF (pH 5.5): 24909.43
    ACD/KOC (pH 5.5): 48809.27
    ACD/LogD (pH 7.4): 6.09
    ACD/BCF (pH 7.4): 24909.43
    ACD/KOC (pH 7.4): 48809.27
    Polar Surface Area: 0 Å2
    Polarizability: 35.0±0.5 10-24cm3
    Surface Tension: 61.0±3.0 dyne/cm
    Molar Volume: 217.0±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) =  6.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  401.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  153.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.82E-007  (Modified Grain method)
    Subcooled liquid VP: 7.74E-006 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):  0.08635
       log Kow used: 6.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00074685 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.23E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.620E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.18  (KowWin est)
  Log Kaw used:  -3.040  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.220
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7244
   Biowin2 (Non-Linear Model)     :   0.5524
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4343  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3091  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0450
   Biowin6 (MITI Non-Linear Model):   0.0196
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3842
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   3.2993
     BioHC Half-Life (days)     : 1992.2548

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.00103 Pa (7.74E-006 mm Hg)
  Log Koa (Koawin est  ): 9.220
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00291 
       Octanol/air (Koa) model:  0.000407 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.095 
       Mackay model           :  0.189 
       Octanol/air (Koa) model:  0.0316 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 360.5070 E-12 cm3/molecule-sec
      Half-Life =     0.030 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.362 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =  4948.214844 E-17 cm3/molecule-sec
      Half-Life =     0.000 Days (at 7E11 mol/cm3)
      Half-Life =      0.334 Min
   Fraction sorbed to airborne particulates (phi): 0.142 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.102E+006
      Log Koc:  6.042 

 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 = 4.059 (BCF = 1.145e+004)
       log Kow used: 6.18 (estimated)

 Volatilization from Water:
    Henry LC:  2.23E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      45.51  hours   (1.896 days)
    Half-Life from Model Lake :      636.3  hours   (26.51 days)

 Removal In Wastewater Treatment:
    Total removal:              92.79  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.00  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.000106        0.00552      1000       
   Water     3.4             900          1000       
   Soil      33.8            1.8e+003     1000       
   Sediment  62.8            8.1e+003     0          
     Persistence Time: 2.56e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement