ChemSpider 2D Image | 1-Nitropyrene | C16H9NO2

1-Nitropyrene

  • Molecular FormulaC16H9NO2
  • Average mass247.248 Da
  • Monoisotopic mass247.063324 Da
  • ChemSpider ID20390

More details:






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

1-Nitropyren [German] [ACD/IUPAC Name]
1-Nitropyrene [ACD/IUPAC Name] [Wiki]
1-Nitropyrène [French] [ACD/IUPAC Name]
5522-43-0 [RN]
Pyrene, 1-nitro- [ACD/Index Name]
005522-43-0 [RN]
1-Nitro-pyrene
226-868-2 [EINECS]
3-NITROPYRENE
4-05-00-02471 [Beilstein]
More...

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

BCR305_FLUKA [DBID]
BRN 1882811 [DBID]
C14421 [DBID]
CCRIS 455 [DBID]
HSDB 6980 [DBID]
MFCD00004138 [DBID]
N22959_ALDRICH [DBID]
NCIOpen2_004479 [DBID]
NSC 81340 [DBID]
NSC81340 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      2379 (estimated with error: 174) NIST Spectra mainlib_101258, replib_230977, replib_250347, replib_326037
    • Retention Index (Lee):

      425.5 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 5522430; 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
      421.53 (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: 6 K/min; Start T: 50 C; End T: 310 C; End time: 10 min; Start time: 1.5 min; CAS no: 5522430; Active phase: HP-5; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Pedersen, D.U.; Durant, J.L.; Taghizadeh, K.; Hemond, H.F.; Lafleur, A.L.; Cass, G.R., Human cell mutagenes in respirable airborne particles from the Northeastern United States. 2. Quantification of mutagenes and other organic compounds., Environ. Sci. Technol., 39(24), 2005, 9547-9560.) NIST Spectra nist ri
      420.6 (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: 300 C; Start time: 2 min; CAS no: 5522430; Active phase: SPB-5; Data type: Lee RI; Authors: Knobloch, T.; Engewald, W., Identification of some polar polycyclic compounds in emissions from brown-coal-fired residential stoves, J. Hi. Res. Chromatogr., 16, 1993, 239-242.) NIST Spectra nist ri
      419.25 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column type: Capillary; Description: 30 0C ^ 20 0C/min -> 180 0C (3 min) ^ 3 0C/min -> 270 0C; CAS no: 5522430; Active phase: DB-5; Phase thickness: 1.0 um; Data type: Lee RI; Authors: Ciccioli, P.; Cecinato, A.; Brancaleoni, E.; Liberti, A., Short capillary column for the separation and identification of mononitrofluoranthene and mononitropyrene isomers present in air and emission samples, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 11, 1988, 306-312.) NIST Spectra nist ri
      421.08 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.3 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 25 C; End T: 295 C; CAS no: 5522430; Active phase: SE-52; Carrier gas: He; Phase thickness: 0.25 um; Data type: Lee RI; Authors: White, C.M.; Robbat, A., Jr.; Hoes, R.M., Gas chromatographic retention characteristics of nitrated polycyclic aromatic hydrocarbons on SE-52, Chromatographia, 17(11), 1983, 605-612., Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column type: Capillary; CAS no: 5522430; Active phase: DB-5; Phase thickness: 1.0 um; Data type: Lee RI; Authors: Ciccioli, P.; Cecinato, A.; Brancaleoni, E.; Liberti, A., Short capillary column for the separation and identification of mononitrofluoranthene and mononitropyrene isomers present in air and emission samples, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 11, 1988, 306-312.) NIST Spectra nist ri
      421.26 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column type: Capillary; CAS no: 5522430; Active phase: DB-5; Phase thickness: 1.0 um; Data type: Lee RI; Authors: Ciccioli, P.; Cecinato, A.; Brancaleoni, E.; Liberti, A., Short capillary column for the separation and identification of mononitrofluoranthene and mononitropyrene isomers present in air and emission samples, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 11, 1988, 306-312.) NIST Spectra nist ri
      421.27 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column type: Capillary; CAS no: 5522430; Active phase: DB-5; Phase thickness: 1.0 um; Data type: Lee RI; Authors: Ciccioli, P.; Cecinato, A.; Brancaleoni, E.; Liberti, A., Short capillary column for the separation and identification of mononitrofluoranthene and mononitropyrene isomers present in air and emission samples, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 11, 1988, 306-312.) NIST Spectra nist ri
      421.48 (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: 5522430; 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., Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column length: 12 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 40 C; End T: 285 C; CAS no: 5522430; Active phase: SE-52; Data type: Lee RI; Authors: Boenke, A.; Ballschmiter, K., Fused quinones as retention index marker in high resolution gas chromatography with electron-capture detection (HRGC/ECD) of oxidized aromatic compounds, Fresenius J. Anal. Chem., 327, 1987, 44-45.) NIST Spectra nist ri
      421.13 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.3 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 100 C; End T: 300 C; CAS no: 5522430; Active phase: SE-52; Carrier gas: He; Phase thickness: 0.25 um; Data type: Lee RI; Authors: White, C.M.; Robbat, A., Jr.; Hoes, R.M., Gas chromatographic retention characteristics of nitrated polycyclic aromatic hydrocarbons on SE-52, Chromatographia, 17(11), 1983, 605-612.) NIST Spectra nist ri
      421.18 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.3 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 300 C; CAS no: 5522430; Active phase: SE-52; Carrier gas: He; Phase thickness: 0.25 um; Data type: Lee RI; Authors: White, C.M.; Robbat, A., Jr.; Hoes, R.M., Gas chromatographic retention characteristics of nitrated polycyclic aromatic hydrocarbons on SE-52, Chromatographia, 17(11), 1983, 605-612.) NIST Spectra nist ri
      421.39 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.3 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 70 C; End T: 300 C; CAS no: 5522430; Active phase: SE-52; Carrier gas: He; Phase thickness: 0.25 um; Data type: Lee RI; Authors: White, C.M.; Robbat, A., Jr.; Hoes, R.M., Gas chromatographic retention characteristics of nitrated polycyclic aromatic hydrocarbons on SE-52, Chromatographia, 17(11), 1983, 605-612.) NIST Spectra nist ri

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

Density: 1.4±0.1 g/cm3
Boiling Point: 445.5±14.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.6±3.0 kJ/mol
Flash Point: 223.5±12.9 °C
Index of Refraction: 1.871
Molar Refractivity: 79.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.90
ACD/LogD (pH 5.5): 4.79
ACD/BCF (pH 5.5): 2557.25
ACD/KOC (pH 5.5): 9569.30
ACD/LogD (pH 7.4): 4.79
ACD/BCF (pH 7.4): 2557.25
ACD/KOC (pH 7.4): 9569.30
Polar Surface Area: 46 Å2
Polarizability: 31.3±0.5 10-24cm3
Surface Tension: 71.3±3.0 dyne/cm
Molar Volume: 173.8±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) =  2.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  586.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  253.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.26E-015  (Modified Grain method)
    Subcooled liquid VP: 3.84E-013 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):  12.46
       log Kow used: 2.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.15377 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.06E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.303E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.55  (KowWin est)
  Log Kaw used:  -15.431  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.981
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0279
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8512  (months      )
   Biowin4 (Primary Survey Model) :   2.7873  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0383
   Biowin6 (MITI Non-Linear Model):   0.0354
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4605
 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):  5.12E-011 Pa (3.84E-013 mm Hg)
  Log Koa (Koawin est  ): 17.981
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.86E+004 
       Octanol/air (Koa) model:  2.35E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.6898 E-12 cm3/molecule-sec
      Half-Life =     1.001 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.007 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.499E+005
      Log Koc:  5.544 

 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 = 1.264 (BCF = 18.35)
       log Kow used: 2.55 (estimated)

 Volatilization from Water:
    Henry LC:  9.06E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.018E+014  hours   (4.243E+012 days)
    Half-Life from Model Lake : 1.111E+015  hours   (4.628E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               3.25  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.14  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       0.000203        24           1000       
   Water     14.1            1.44e+003    1000       
   Soil      85.8            2.88e+003    1000       
   Sediment  0.133           1.3e+004     0          
     Persistence Time: 2.41e+003 hr




                    

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