ChemSpider 2D Image | 9,10-Diphenylanthracene | C26H18


  • Molecular FormulaC26H18
  • Average mass330.421 Da
  • Monoisotopic mass330.140839 Da
  • ChemSpider ID14430

More details:

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

1499-10-1 [RN]
216-105-1 [EINECS]
9,10-Diphenylanthracen [German] [ACD/IUPAC Name]
9,10-Diphenylanthracene [ACD/IUPAC Name]
9,10-Diphénylanthracène [French] [ACD/IUPAC Name]
Anthracene, 9,10-diphenyl- [ACD/Index Name]
MFCD00001253 [MDL number]

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

42785_FLUKA [DBID]
NSC 24861 [DBID]
NSC24861 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-21199]
      slightly yellow powder Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable. Combustible. Incompatible with strong oxidizing agents. Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      20/21/22 Novochemy [NC-21199]
      20/21/36/37/39 Novochemy [NC-21199]
      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar A15714
      GHS07 Biosynth Q-200568
      GHS07; GHS09 Novochemy [NC-21199]
      H315; H319; H335 Biosynth Q-200568
      H332; H403 Novochemy [NC-21199]
      IRRITANT Matrix Scientific 090889
      P261; P280; P302+P352; P304+P340; P305+P351+P338; P312 Biosynth Q-200568
      P301+P310; P337+P313 Novochemy [NC-21199]
      Safety glasses. Do not breathe dust. Oxford University Chemical Safety Data (No longer updated) More details
      TBC SynQuest 1600-1-16
      Warning Biosynth Q-200568
      Warning Novochemy [NC-21199]
      Xn Novochemy [NC-21199]
    • Chemical Class:

      A member of the class of anthracenes that is anthracene in which both of the hydrogens on the central ring are substituted by phenyl groups. ChEBI CHEBI:51676
  • Gas Chromatography
    • Retention Index (Kovats):

      3156 (estimated with error: 55) NIST Spectra mainlib_155191, replib_211249, replib_229291, replib_253144
    • Retention Index (Lee):

      484.33 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column type: Capillary; CAS no: 1499101; Active phase: SE-52; Data type: Lee RI; Authors: Shlyakhov, A.F., Gas chromatography in organic geochemistry, Nedra, Moscow, 1984, 221.) NIST Spectra nist ri
    • Retention Index (Linear):

      3000 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.50 mm; Column length: 33.3 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 50 C; End T: 320 C; Start time: 5 min; CAS no: 1499101; Active phase: SE-52; Carrier gas: He; Data type: Linear RI; Authors: Beernaert, H., Gas Chromatographic Analysis of Polyclylic Aromatic Hydrocarbons, J. Chromatogr., 173, 1979, 109-118.) NIST Spectra nist ri

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

Density: 1.1±0.1 g/cm3
Boiling Point: 469.1±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 70.3±0.8 kJ/mol
Flash Point: 234.7±20.1 °C
Index of Refraction: 1.698
Molar Refractivity: 111.1±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 8.19
ACD/LogD (pH 5.5): 7.74
ACD/BCF (pH 5.5): 453051.41
ACD/KOC (pH 5.5): 389262.34
ACD/LogD (pH 7.4): 7.74
ACD/BCF (pH 7.4): 453051.41
ACD/KOC (pH 7.4): 389262.34
Polar Surface Area: 0 Å2
Polarizability: 44.1±0.5 10-24cm3
Surface Tension: 48.8±3.0 dyne/cm
Molar Volume: 288.2±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) =  7.87
    Log Kow (Exper. database match) =  8.46
       Exper. Ref:  De Voogt,P et al. (1990)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  524.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  212.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.58E-011  (Modified Grain method)
    MP  (exp database):  246 deg C
    VP  (exp database):  1.43E-10 mm Hg at 25 deg C
    Subcooled liquid VP: 2.19E-008 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3.756e-005
       log Kow used: 8.46 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.53e-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 :   3.03E-007  atm-m3/mole
   Group Method:   1.62E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.986E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.46  (exp database)
  Log Kaw used:  -4.907  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.367
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8464
   Biowin2 (Non-Linear Model)     :   0.8716
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5130  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3808  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1230
   Biowin6 (MITI Non-Linear Model):   0.0078
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4453
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   3.0076
     BioHC Half-Life (days)     : 1017.6971

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  2.92E-006 Pa (2.19E-008 mm Hg)
  Log Koa (Koawin est  ): 13.367
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.03 
       Octanol/air (Koa) model:  5.71 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.974 
       Mackay model           :  0.988 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  56.4179 E-12 cm3/molecule-sec
      Half-Life =     0.190 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.275 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.981 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.161E+007
      Log Koc:  7.500 

 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 = 2.810 (BCF = 645.4)
       log Kow used: 8.46 (expkow database)

 Volatilization from Water:
    Henry LC:  1.62E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       6571  hours   (273.8 days)
    Half-Life from Model Lake : 7.184E+004  hours   (2993 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  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       0.0534          4.55         1000       
   Water     1.85            900          1000       
   Soil      30.4            1.8e+003     1000       
   Sediment  67.7            8.1e+003     0          
     Persistence Time: 3.25e+003 hr


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