ChemSpider 2D Image | 209261 | C21H13N

209261

  • Molecular FormulaC21H13N
  • Average mass279.335 Da
  • Monoisotopic mass279.104797 Da
  • ChemSpider ID8828

More details:






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

209261
226-36-8 [RN]
DIBENZ(A,H)ACRIDINE
Dibenz[a,h]acridine [ACD/Index Name]
Dibenzo[a,h]acridin [German] [ACD/IUPAC Name]
Dibenzo[a,h]acridine [ACD/IUPAC Name]
Dibenzo[a,h]acridine [French] [ACD/IUPAC Name]
MFCD00215935
1,2,5,6-Dibenzacridine
1,2,5,6-Dibenzoacridine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

I64KK77PZY [DBID]
BRN 0209261 [DBID]
CCRIS 206 [DBID]
HSDB 4038 [DBID]
UNII:I64KK77PZY [DBID]
UNII-I64KK77PZY [DBID]
  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      2755 (estimated with error: 174) NIST Spectra mainlib_250346
    • Retention Index (Lee):

      488.55 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.30 mm; Column length: 20 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 265 C; Start time: 2 min; CAS no: 226368; Active phase: SE-52; Carrier gas: H2; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Vassilaros, D.L.; Kong, R.C.; Later, D.W.; Lee, M.L., Linear retention index system for polycyclic aromatic compounds. Critical evaluation and additional indices, J. Chromatogr., 252, 1982, 1-20.) NIST Spectra nist ri
    • Retention Index (Linear):

      3047 (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: 226368; 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: 1.3±0.1 g/cm3
Boiling Point: 534.0±19.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 78.0±3.0 kJ/mol
Flash Point: 240.3±14.1 °C
Index of Refraction: 1.824
Molar Refractivity: 95.7±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 5.86
ACD/LogD (pH 5.5): 5.82
ACD/BCF (pH 5.5): 15156.64
ACD/KOC (pH 5.5): 32774.45
ACD/LogD (pH 7.4): 5.89
ACD/BCF (pH 7.4): 17575.53
ACD/KOC (pH 7.4): 38004.99
Polar Surface Area: 13 Å2
Polarizability: 37.9±0.5 10-24cm3
Surface Tension: 62.8±3.0 dyne/cm
Molar Volume: 219.1±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) =  5.67
    Log Kow (Exper. database match) =  5.63
       Exper. Ref:  Helweg,C et al. (1997a)
    Log Kow (Exper. database match) =  6.45
       Exper. Ref:  Helweg,C et al. (1997)
    Log Kow (Exper. database match) =  5.73
       Exper. Ref:  Helweg,C et al. (1997a)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  475.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  195.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.93E-010  (Modified Grain method)
    MP  (exp database):  226 deg C
    Subcooled liquid VP: 1.13E-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):  0.01604
       log Kow used: 5.73 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  0.159 mg/L (25 deg C)
        Exper. Ref:  PEARLMAN,RS ET AL. (1984)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.086106 mg/L
    Wat Sol (Exper. database match) =  0.16
       Exper. Ref:  PEARLMAN,RS ET AL. (1984)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.40E-010  atm-m3/mole
   Group Method:   1.90E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.817E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.73  (exp database)
  Log Kaw used:  -7.582  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.312
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0427
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7825  (months      )
   Biowin4 (Primary Survey Model) :   2.7425  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0121
   Biowin6 (MITI Non-Linear Model):   0.0184
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4045
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.51E-005 Pa (1.13E-007 mm Hg)
  Log Koa (Koawin est  ): 13.312
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.199 
       Octanol/air (Koa) model:  5.04 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.878 
       Mackay model           :  0.941 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  50.0035 E-12 cm3/molecule-sec
      Half-Life =     0.214 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.567 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.909 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.622E+006
      Log Koc:  6.419 

 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 = 3.712 (BCF = 5153)
       log Kow used: 5.73 (expkow database)

 Volatilization from Water:
    Henry LC:  1.9E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:  5.15E+005  hours   (2.146E+004 days)
    Half-Life from Model Lake : 5.619E+006  hours   (2.341E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              90.58  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.82  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       0.0386          5.13         1000       
   Water     3.72            1.44e+003    1000       
   Soil      48              2.88e+003    1000       
   Sediment  48.3            1.3e+004     0          
     Persistence Time: 3.82e+003 hr




                    

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