ChemSpider 2D Image | 7,14-Dimethylbenzo[k]tetraphene | C24H18

7,14-Dimethylbenzo[k]tetraphene

  • Molecular FormulaC24H18
  • Average mass306.400 Da
  • Monoisotopic mass306.140839 Da
  • ChemSpider ID34058

More details:






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

7,14-Dimethylbenzo[k]tetraphen [German] [ACD/IUPAC Name]
7,14-Dimethylbenzo[k]tetraphene [ACD/IUPAC Name]
7,14-Diméthylbenzo[k]tétraphène [French] [ACD/IUPAC Name]
Dibenz[a,h]anthracene, 7,14-dimethyl- [ACD/Index Name]
35335-07-0 [RN]
4-05-00-02739 [Beilstein]
7,14-dimethyldibenz(a,h)anthracene
7,14-dimethylnaphtho[1,2-b]phenanthrene
9,10-Dimethyl-1,2,5,6-dibenzanthracene
9,10-Dimethyl-dba
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 1980422 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 546.8±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 79.5±0.8 kJ/mol
Flash Point: 279.8±15.9 °C
Index of Refraction: 1.769
Molar Refractivity: 107.3±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 8.06
ACD/LogD (pH 5.5): 7.50
ACD/BCF (pH 5.5): 295172.31
ACD/KOC (pH 5.5): 286453.50
ACD/LogD (pH 7.4): 7.50
ACD/BCF (pH 7.4): 295172.31
ACD/KOC (pH 7.4): 286453.50
Polar Surface Area: 0 Å2
Polarizability: 42.5±0.5 10-24cm3
Surface Tension: 53.2±3.0 dyne/cm
Molar Volume: 258.4±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) =  7.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  493.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  200.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.65E-010  (Modified Grain method)
    Subcooled liquid VP: 4.06E-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):  0.0001939
       log Kow used: 7.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.6034e-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 :   5.96E-007  atm-m3/mole
   Group Method:   1.41E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.175E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.79  (KowWin est)
  Log Kaw used:  -4.613  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.403
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0537
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5730  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5664  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0179
   Biowin6 (MITI Non-Linear Model):   0.0139
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0526
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   2.5435
     BioHC Half-Life (days)     : 349.5097

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  5.41E-006 Pa (4.06E-008 mm Hg)
  Log Koa (Koawin est  ): 12.403
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.554 
       Octanol/air (Koa) model:  0.621 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.952 
       Mackay model           :  0.978 
       Octanol/air (Koa) model:  0.98 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 160.2831 E-12 cm3/molecule-sec
      Half-Life =     0.067 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.801 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.965 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.468E+006
      Log Koc:  6.873 

 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 = 3.726 (BCF = 5315)
       log Kow used: 7.79 (estimated)

 Volatilization from Water:
    Henry LC:  1.41E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       7270  hours   (302.9 days)
    Half-Life from Model Lake : 7.946E+004  hours   (3311 days)

 Removal In Wastewater Treatment:
    Total removal:              94.00  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.23  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       0.00651         1.6          1000       
   Water     0.753           4.32e+003    1000       
   Soil      40.4            8.64e+003    1000       
   Sediment  58.8            3.89e+004    0          
     Persistence Time: 1.08e+004 hr




                    

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