Found 1 result

Search term: YYGRIGYJXSQDQB (Found by InChIKey (skeleton match))

ChemSpider 2D Image | 2051199 | C22H14

2051199

  • Molecular FormulaC22H14
  • Average mass278.347 Da
  • Monoisotopic mass278.109558 Da
  • ChemSpider ID8809

More details:






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

2051199
205-919-2 [EINECS]
214-17-5 [RN]
Benzo(b)chrysene
Benzo[b]chrysene [ACD/Index Name]
Benzo[c]tetraphen [German] [ACD/IUPAC Name]
Benzo[c]tetraphene [ACD/IUPAC Name]
Benzo[c]tétraphène [French] [ACD/IUPAC Name]
MFCD00040157
1,2:6,7-Dibenzophenanthrene
More...

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

6ON074YM4G [DBID]
BCR046_FLUKA [DBID]
BRN 2051199 [DBID]
CCRIS 6760 [DBID]
NSC 89274 [DBID]
NSC89274 [DBID]
UNII:6ON074YM4G [DBID]
UNII-6ON074YM4G [DBID]
  • Gas Chromatography
    • Retention Index (Kovats):

      2761 (estimated with error: 174) NIST Spectra mainlib_155238
      3159 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 10 m; Column type: Packed; Start T: 270 C; CAS no: 214175; Active phase: OV-101; Carrier gas: N2; Substrate: Gas Chrom Q (100-120 mesh); Data type: Kovats RI; Authors: Grimmer, G.; Bohnke, H., Anreicherung und gas-chromatographische Profil-Analyse der polycyclischen aromatischen Kohlenwasserstoffe in Schmierol, Chromatographia, 9(1), 1976, 30-40., Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 10 m; Column type: Packed; Start T: 270 C; CAS no: 214175; Active phase: OV-101; Substrate: Gas Chrom Q; Data type: Kovats RI; Authors: Grimmer, G.; Bohnke, H., Polycyclic aromatic hydrocarbon profile analysis of high-protein foods, oils, and fats by gas chromatography, J. Ass. Offic. Anal. Chem, 58(4), 1975, 725-733.) NIST Spectra nist ri
    • Retention Index (Lee):

      496.5 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 214175; Active phase: OV-101; Data type: Lee RI; Authors: Tucminen, A.; Wickstrom, K.; Pyysalo, H., Determination of Polycyclic Aromatic Compounds by GLC-Selected Ion Monitoring (SIM) Technique, J. Hi. Res. Chromatogr. & Chromatogr. Comm., , 1986, 469-471.) NIST Spectra nist ri
      497.4 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column type: Packed; CAS no: 214175; Active phase: SE-30; Substrate: Chromosorb W; Data type: Lee RI; Authors: Wilmshurst, J.R., Gas-chromatographic analysis of polynuclear arenes, J. Chromatogr., 17, 1965, 50-59.) NIST Spectra nist ri
      498.86 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 60C(2min) =>6C/min =>258C=>2C/min =>300C(4min); CAS no: 214175; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Wang, Z.; Li, K.; Lambert, P.; Yang, C., Identification, characterization and quantitation of pyrogenic polycylic aromatic hydrocarbons and other organic compounds in tire fire products, J. Chromatogr. A, 1139, 2007, 14-26., Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; CAS no: 214175; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Wang, Z.; Li, K.; Lambert, P.; Brown, C.E.; Yang, C.; Hollebone, B.P., Identification and characterization of polycyclic aromatic compounds in tire fire products and differentiation of pyrogenic PAHs from petrogenic PAHs, in Proceedings of the 30th Arctic and Marine Oilspill (AMOP) Technical Seminar. Vol.1, 2007, 61-85.) NIST Spectra nist ri
      497.66 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; CAS no: 214175; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Wang, Z.; Li, K.; Lambert, P.; Brown, C.E.; Yang, C.; Hollebone, B.P., Identification and characterization of polycyclic aromatic compounds in tire fire products and differentiation of pyrogenic PAHs from petrogenic PAHs, in Proceedings of the 30th Arctic and Marine Oilspill (AMOP) Technical Seminar. Vol.1, 2007, 61-85., Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.3 mm; Column length: 12 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 50 C; End T: 250 C; CAS no: 214175; Active phase: SE-52; Carrier gas: He; Phase thickness: 0.34 um; Data type: Lee RI; Authors: Lee, M.L.; Vassilaros, D.L.; White, C.M.; Novotny, M., Retention Indices for Programmed-Temperature Capillary-Column Gas Chromatography of Polycyclic Aromatic Hydrocarbons, Anal. Chem., 51(6), 1979, 768-773., Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column type: Capillary; CAS no: 214175; Active phase: SE-52; Data type: Lee RI; Authors: Shlyakhov, A.F., Gas chromatography in organic geochemistry, Nedra, Moscow, 1984, 221., Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column type: Capillary; Heat rate: 2 K/min; Start T: 50 C; End T: 250 C; CAS no: 214175; Active phase: 5 % Phenyl methyl siloxane; Data type: Lee RI; Authors: Skrbic, B.; Onjia, A., Prediction of Lee Retention Indices of Polycyclic Aromatic Hydrocarbons by Artificial Neural Networks, J. Chromatorg. A, 1108(2), 2006, 279-284.) NIST Spectra nist ri
      498.84 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; CAS no: 214175; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Wang, Z.; Li, K.; Lambert, P.; Brown, C.E.; Yang, C.; Hollebone, B.P., Identification and characterization of polycyclic aromatic compounds in tire fire products and differentiation of pyrogenic PAHs from petrogenic PAHs, in Proceedings of the 30th Arctic and Marine Oilspill (AMOP) Technical Seminar. Vol.1, 2007, 61-85., Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 280 C; End time: 5 min; Start time: 2 min; CAS no: 214175; Active phase: DB-5; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Wise, S.A.; Benner, B.A.; Byrd, G.D.; Chesler, S.N.; Rebbert, R.E.; Schantz, M.M., Determination of polycyclic aromatic hydrocarbons in a coal tar standard reference material, Anal. Chem., 60, 1988, 887-894., Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 35 C; End T: 300 C; CAS no: 214175; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Marynowski, L.; Pieta, M.; Janeczek, J., Composition and source of polycyclic aromatic compounds in deposited dust from selected sites around the Upper Silesia, Poland, Geol. Q., 48(2), 2004, 169-180.) NIST Spectra nist ri
      498.5 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; CAS no: 214175; Active phase: DB-5; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Lundstedt, S.; Haglund, P.; Oberg, L., Degradation and formation of polycyclic aromatic compounds during bioslurry treatment of an aged gasworks soil, Environ. Toxicol. Chem., 22(7), 2003, 1413-1420., Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column type: Capillary; Heat rate: 8 K/min; Start T: 80 C; End T: 300 C; End time: 10 min; Start time: 2 min; CAS no: 214175; Active phase: 5 % Phenyl methyl siloxane; Data type: Lee RI; Authors: Skrbic, B.; Onjia, A., Prediction of Lee Retention Indices of Polycyclic Aromatic Hydrocarbons by Artificial Neural Networks, J. Chromatorg. A, 1108(2), 2006, 279-284.) NIST Spectra nist ri
      493.5 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; CAS no: 214175; Active phase: DB-5MS; Data type: Lee RI; Authors: Aracil, I.; Font, R.; Conesa, J.A., Semivolatile and volatile compounds from the pyrolysis and combustion of polyvinyl chloride, J. Anal. Appl. Pyrolysis, 74, 2005, 465-478.) NIST Spectra nist ri
      496.07 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 60C(2min) =>15C/min =>180C =>5C/min =>280C (10min); CAS no: 214175; Active phase: LM-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Re-Poppi, N.; Santiago-Silva, M., Polycyclic aromatic hydrocarbons and other selected organic compounds in ambient air of Campo Grande City, Brazil, Atmos. Environ., 39, 2005, 2839-2850.) NIST Spectra nist ri
      496.94 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 60C(2min)=>15C/min=>180C=>5C/min=>280C(5min); CAS no: 214175; Active phase: LM-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Re-Poppi, N.; Santiago-Silva, M.R., Identification of polycyclic aromatic hydrocarbons and methoxylated phenols in wood smoke emitted during production of charcoal, Chromatographia, 55(7/8), 2002, 475-481.) NIST Spectra nist ri
      496.78 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 50 C; End T: 280 C; End time: 20 min; Start time: 2 min; CAS no: 214175; Active phase: HP-5; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Piao, M.; Chu, S.; Zheng, M.; Xu, X., Characterization of the combustion products of polyethylene, Chemosphere, 39(9), 1999, 1497-1512.) NIST Spectra nist ri
      496.65 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column type: Capillary; CAS no: 214175; Active phase: SE-54; Data type: Lee RI; Authors: Guillen, M.D.; Iglesias, M.J.; Dominguez, A.; Blanco, C.G., Polynuclear aromatic hydrocarbon retention indices on SE-54 stationary phase of the volatile components of a coal tar pitch. Relationships between chromatographic retention and thermal reactivity, J. Chromatogr., 591, 1992, 287-295.) NIST Spectra nist ri
      498.9 (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: 214175; 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 (Normal Alkane):

      3159 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Packed; CAS no: 214175; Active phase: OV-101; Data type: Normal alkane RI; Authors: Kaliszan, R.; Lamparczyk, H., A Relationship between the Connectivity Indices and Retention Indices of Polycyclic Aromatic Hydrocarbons, J. Chromatogr. Sci., 16, 1978, 246-248.) NIST Spectra nist ri
      3136.2 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column type: Packed; CAS no: 214175; Active phase: SE-30; Substrate: Chromosorb W; Data type: Normal alkane RI; Authors: Wilmshurst, J.R., Gas-chromatographic analysis of polynuclear arenes, J. Chromatogr., 17, 1965, 50-59.) NIST Spectra nist ri

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

Density: 1.2±0.1 g/cm3
Boiling Point: 524.7±17.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 76.9±0.8 kJ/mol
Flash Point: 264.5±15.1 °C
Index of Refraction: 1.812
Molar Refractivity: 97.6±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 7.14
ACD/LogD (pH 5.5): 6.87
ACD/BCF (pH 5.5): 98066.77
ACD/KOC (pH 5.5): 130169.75
ACD/LogD (pH 7.4): 6.87
ACD/BCF (pH 7.4): 98066.77
ACD/KOC (pH 7.4): 130169.75
Polar Surface Area: 0 Å2
Polarizability: 38.7±0.5 10-24cm3
Surface Tension: 57.7±3.0 dyne/cm
Molar Volume: 225.9±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) =  6.70
    Log Kow (Exper. database match) =  6.75
       Exper. Ref:  Sangster (1993)
    Log Kow (Exper. database match) =  7.11
       Exper. Ref:  De Voogt,P et al. (1990)
    Log Kow (Exper. database match) =  6.54
       Exper. Ref:  Helweg,C et al. (1997a)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  470.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  180.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.39E-011  (Modified Grain method)
    MP  (exp database):  269.5 deg C
    BP  (exp database):  524 deg C
    VP  (exp database):  9.55E-10 mm Hg at 25 deg C
    Subcooled liquid VP: 2.5E-007 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):  0.003304
       log Kow used: 6.54 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  0.00249 mg/L (25 deg C)
        Exper. Ref:  HASSETT,JJ ET AL. (1980)
     Water Sol (Exper. database match) =  0.00103 mg/L (25 deg C)
        Exper. Ref:  SHAW,DG (1989)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00047 mg/L
    Wat Sol (Exper. database match) =  0.00
       Exper. Ref:  HASSETT,JJ ET AL. (1980)
    Wat Sol (Exper. database match) =  0.00
       Exper. Ref:  SHAW,DG (1989)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.89E-007  atm-m3/mole
   Group Method:   1.23E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.541E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.54  (exp database)
  Log Kaw used:  -4.699  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.239
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0423
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7847  (months      )
   Biowin4 (Primary Survey Model) :   2.7439  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0009
   Biowin6 (MITI Non-Linear Model):   0.0213
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4999
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   2.7088
     BioHC Half-Life (days)     : 511.4459

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  3.33E-005 Pa (2.5E-007 mm Hg)
  Log Koa (Koawin est  ): 11.239
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.09 
       Octanol/air (Koa) model:  0.0426 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.765 
       Mackay model           :  0.878 
       Octanol/air (Koa) model:  0.773 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  50.0000 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): 0.821 (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 = 4.336 (BCF = 2.167e+004)
       log Kow used: 6.54 (expkow database)

 Volatilization from Water:
    Henry LC:  1.23E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       7943  hours   (331 days)
    Half-Life from Model Lake : 8.679E+004  hours   (3616 days)

 Removal In Wastewater Treatment:
    Total removal:              93.49  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.71  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       0.0414          5.13         1000       
   Water     1.84            1.44e+003    1000       
   Soil      34.8            2.88e+003    1000       
   Sediment  63.4            1.3e+004     0          
     Persistence Time: 4.6e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement