ChemSpider 2D Image | MFCD00215956 | C20H11NO2

MFCD00215956

  • Molecular FormulaC20H11NO2
  • Average mass297.307 Da
  • Monoisotopic mass297.078979 Da
  • ChemSpider ID40373

More details:

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

63041-90-7 [RN]
6-nitrobenzo(a)pyrene
6-Nitrobenzo[a]pyrene
6-Nitrobenzo[pqr]tetraphen [German] [ACD/IUPAC Name]
6-Nitrobenzo[pqr]tetraphene [ACD/IUPAC Name]
6-Nitrobenzo[pqr]tétraphène [French] [ACD/IUPAC Name]
Benzo[a]pyrene, 6-nitro- [ACD/Index Name]
MFCD00215956
6-NITROBENZ PYRENE
6-NITROBENZ(A)PYRENE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

2472924 [DBID]
BCR311_FLUKA [DBID]
BRN 2472924 [DBID]
CCRIS 2434 [DBID]
  • Gas Chromatography

    • Retention Index (Kovats):

      2930 (estimated with error: 174) NIST Spectra mainlib_152964

    • Retention Index (Lee):

      490.9 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 63041907; 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
      501.46 (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: 63041907; 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
      501.71 (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: 63041907; 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

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

Density: 1.4±0.1 g/cm3
Boiling Point: 524.1±19.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.8±3.0 kJ/mol
Flash Point: 259.5±14.3 °C
Index of Refraction: 1.901
Molar Refractivity: 96.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 6.13
ACD/LogD (pH 5.5): 6.17
ACD/BCF (pH 5.5): 28926.58
ACD/KOC (pH 5.5): 54322.66
ACD/LogD (pH 7.4): 6.17
ACD/BCF (pH 7.4): 28926.58
ACD/KOC (pH 7.4): 54322.66
Polar Surface Area: 46 Å2
Polarizability: 38.4±0.5 10-24cm3
Surface Tension: 73.6±3.0 dyne/cm
Molar Volume: 207.9±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) =  3.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  657.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  286.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.76E-018  (Modified Grain method)
    Subcooled liquid VP: 2.17E-015 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):  0.6407
       log Kow used: 3.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0032734 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.84E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.691E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.73  (KowWin est)
  Log Kaw used:  -16.442  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.172
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0518
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7406  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7151  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0942
   Biowin6 (MITI Non-Linear Model):   0.0109
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6513
 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):  2.89E-013 Pa (2.17E-015 mm Hg)
  Log Koa (Koawin est  ): 20.172
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.04E+007 
       Octanol/air (Koa) model:  3.65E+007 
   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    :  4.049E+006
      Log Koc:  6.607 

 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 = 2.169 (BCF = 147.7)
       log Kow used: 3.73 (estimated)

 Volatilization from Water:
    Henry LC:  8.84E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.144E+015  hours   (4.766E+013 days)
    Half-Life from Model Lake : 1.248E+016  hours   (5.2E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              19.41  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    19.17  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       0.00128         24           1000       
   Water     4.4             4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  0.907           3.89e+004    0          
     Persistence Time: 7.82e+003 hr

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