ChemSpider 2D Image | 7-Methylbenzo[m]tetraphene | C23H16

7-Methylbenzo[m]tetraphene

  • Molecular FormulaC23H16
  • Average mass292.373 Da
  • Monoisotopic mass292.125214 Da
  • ChemSpider ID106570

More details:

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

7-Methylbenzo[m]tetraphen [German] [ACD/IUPAC Name]
7-Methylbenzo[m]tetraphene [ACD/IUPAC Name]
7-Méthylbenzo[m]tétraphène [French] [ACD/IUPAC Name]
Dibenz(a,j)anthracene, 7-methyl-
Dibenz[a,j]anthracene, 7-methyl- [ACD/Index Name]
78606-97-0 [RN]
7-Me-Dba
7-METHYLDIBENZ(A,J)ANTHRACENE

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

Density: 1.2±0.1 g/cm3
Boiling Point: 535.0±17.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 78.1±0.8 kJ/mol
Flash Point: 271.7±15.1 °C
Index of Refraction: 1.789
Molar Refractivity: 102.4±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 7.60
ACD/LogD (pH 5.5): 7.15
ACD/BCF (pH 5.5): 158842.89
ACD/KOC (pH 5.5): 183835.58
ACD/LogD (pH 7.4): 7.15
ACD/BCF (pH 7.4): 158842.89
ACD/KOC (pH 7.4): 183835.58
Polar Surface Area: 0 Å2
Polarizability: 40.6±0.5 10-24cm3
Surface Tension: 55.3±3.0 dyne/cm
Molar Volume: 242.2±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) =  7.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  481.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  190.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.46E-009  (Modified Grain method)
    Subcooled liquid VP: 7.95E-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):  0.0006867
       log Kow used: 7.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00014726 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.40E-007  atm-m3/mole
   Group Method:   1.31E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.179E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.24  (KowWin est)
  Log Kaw used:  -4.656  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.896
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0057
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6789  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6551  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0094
   Biowin6 (MITI Non-Linear Model):   0.0172
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7763
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   2.2929
     BioHC Half-Life (days)     : 196.3107

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.06E-005 Pa (7.95E-008 mm Hg)
  Log Koa (Koawin est  ): 11.896
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.283 
       Octanol/air (Koa) model:  0.193 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.911 
       Mackay model           :  0.958 
       Octanol/air (Koa) model:  0.939 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 130.6659 E-12 cm3/molecule-sec
      Half-Life =     0.082 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.982 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.934 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.425E+006
      Log Koc:  6.646 

 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 = 4.475 (BCF = 2.988e+004)
       log Kow used: 7.24 (estimated)

 Volatilization from Water:
    Henry LC:  1.31E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       7644  hours   (318.5 days)
    Half-Life from Model Lake : 8.353E+004  hours   (3480 days)

 Removal In Wastewater Treatment:
    Total removal:              93.93  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.15  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       0.00788         1.96         1000       
   Water     0.79            4.32e+003    1000       
   Soil      41.1            8.64e+003    1000       
   Sediment  58.1            3.89e+004    0          
     Persistence Time: 1.08e+004 hr

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