ChemSpider 2D Image | Truxene | C27H18

Truxene

  • Molecular FormulaC27H18
  • Average mass342.432 Da
  • Monoisotopic mass342.140839 Da
  • ChemSpider ID61650

More details:

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

10,15-Dihydro-5H-diindeno[1,2-a:1',2'-c]fluoren [German] [ACD/IUPAC Name]
10,15-Dihydro-5H-diindeno[1,2-a:1',2'-c]fluorene [ACD/IUPAC Name]
10,15-Dihydro-5H-diindéno[1,2-a:1',2'-c]fluorène [French] [ACD/IUPAC Name]
548-35-6 [RN]
5H-Diindeno[1,2-a:1',2'-c]fluorene, 10,15-dihydro-
5H-Tribenzo[a,f,k]trindene, 10,15-dihydro- [ACD/Index Name]
MFCD00021180
Truxene
[548-35-6] [RN]
10 15-DIHYDRO-5H-DIINDENO(1 2-A 1 2-C)FLUORENE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC5559 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 577.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 83.2±0.8 kJ/mol
Flash Point: 299.1±22.8 °C
Index of Refraction: 1.754
Molar Refractivity: 108.9±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 8.05
ACD/LogD (pH 5.5): 7.53
ACD/BCF (pH 5.5): 308080.47
ACD/KOC (pH 5.5): 295365.53
ACD/LogD (pH 7.4): 7.53
ACD/BCF (pH 7.4): 308080.47
ACD/KOC (pH 7.4): 295365.53
Polar Surface Area: 0 Å2
Polarizability: 43.2±0.5 10-24cm3
Surface Tension: 61.7±3.0 dyne/cm
Molar Volume: 266.1±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) =  8.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  525.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  224.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.47E-011  (Modified Grain method)
    Subcooled liquid VP: 6.14E-009 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):  6.981e-005
       log Kow used: 8.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.912e-006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.24E-007  atm-m3/mole
   Group Method:   1.44E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.885E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.06  (KowWin est)
  Log Kaw used:  -5.295  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.355
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7485
   Biowin2 (Non-Linear Model)     :   0.4694
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2179  (months      )
   Biowin4 (Primary Survey Model) :   3.1481  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3751
   Biowin6 (MITI Non-Linear Model):   0.0018
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6744
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   3.0685
     BioHC Half-Life (days)     : 1170.8245

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  8.19E-007 Pa (6.14E-009 mm Hg)
  Log Koa (Koawin est  ): 13.355
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.66 
       Octanol/air (Koa) model:  5.56 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.6606 E-12 cm3/molecule-sec
      Half-Life =     0.327 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.930 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.995 (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 = 3.357 (BCF = 2276)
       log Kow used: 8.06 (estimated)

 Volatilization from Water:
    Henry LC:  1.44E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 7.524E+005  hours   (3.135E+004 days)
    Half-Life from Model Lake : 8.208E+006  hours   (3.42E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              94.02  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.24  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       0.048           7.86         1000       
   Water     1.33            1.44e+003    1000       
   Soil      33.9            2.88e+003    1000       
   Sediment  64.7            1.3e+004     0          
     Persistence Time: 5.1e+003 hr

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