ChemSpider 2D Image | 10,15-Dihydro-9H-diindeno[1,2-a:2',1'-c]fluorene | C27H18

10,15-Dihydro-9H-diindeno[1,2-a:2',1'-c]fluorene

  • Molecular FormulaC27H18
  • Average mass342.432 Da
  • Monoisotopic mass342.140839 Da
  • ChemSpider ID154099

More details:

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

10,15-Dihydro-9H-diindeno[1,2-a:2',1'-c]fluoren [German] [ACD/IUPAC Name]
10,15-Dihydro-9H-diindeno[1,2-a:2',1'-c]fluorene [ACD/IUPAC Name]
10,15-Dihydro-9H-diindéno[1,2-a:2',1'-c]fluorène [French] [ACD/IUPAC Name]
9H-Tribenzo[a,f,l]trindene, 10,15-dihydro- [ACD/Index Name]
17509-71-6 [RN]
9H-Tribenzo(a,f,l)trindene, 14,15-dihydro-
B-TRUXENE

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

Density: 1.3±0.1 g/cm3
Boiling Point: 690.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 97.6±0.8 kJ/mol
Flash Point: 440.7±22.2 °C
Index of Refraction: 1.779
Molar Refractivity: 108.3±0.4 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 7.01
ACD/LogD (pH 5.5): 6.77
ACD/BCF (pH 5.5): 82159.55
ACD/KOC (pH 5.5): 114681.17
ACD/LogD (pH 7.4): 6.77
ACD/BCF (pH 7.4): 82159.55
ACD/KOC (pH 7.4): 114681.17
Polar Surface Area: 0 Å2
Polarizability: 42.9±0.5 10-24cm3
Surface Tension: 61.2±5.0 dyne/cm
Molar Volume: 258.6±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) =  8.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  472.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  199.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.93E-009  (Modified Grain method)
    Subcooled liquid VP: 1.35E-007 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):  0.0006405
       log Kow used: 8.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.3927e-005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.358E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6939
   Biowin2 (Non-Linear Model)     :   0.3319
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2927  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2166  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3078
   Biowin6 (MITI Non-Linear Model):   0.0018
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5850
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   2.5328
     BioHC Half-Life (days)     : 341.0201

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.8E-005 Pa (1.35E-007 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.167 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.858 
       Mackay model           :  0.93 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 384.3720 E-12 cm3/molecule-sec
      Half-Life =     0.028 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.036 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    69.582497 E-17 cm3/molecule-sec
      Half-Life =     0.016 Days (at 7E11 mol/cm3)
      Half-Life =     23.716 Min
   Fraction sorbed to airborne particulates (phi): 0.894 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.595E+007
      Log Koc:  7.748 

 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 = 3.121 (BCF = 1320)
       log Kow used: 8.23 (estimated)

 Volatilization from Water:
    Henry LC:  1.36E-006 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River:      799.9  hours   (33.33 days)
    Half-Life from Model Lake :       8881  hours   (370 days)

 Removal In Wastewater Treatment:
    Total removal:              94.02  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.0038          0.248        1000       
   Water     1.92            900          1000       
   Soil      28.2            1.8e+003     1000       
   Sediment  69.9            8.1e+003     0          
     Persistence Time: 3.1e+003 hr

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