ChemSpider 2D Image | 4-Nitroquinoline 1-oxide | C9H6N2O3

4-Nitroquinoline 1-oxide

  • Molecular FormulaC9H6N2O3
  • Average mass190.156 Da
  • Monoisotopic mass190.037842 Da
  • ChemSpider ID5740

More details:






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

1-Oxyde de 4-nitroquinoléine [French] [ACD/IUPAC Name]
4-Nitrochinolin-1-oxid [German] [ACD/IUPAC Name]
4-Nitroquinoline 1-oxide [ACD/IUPAC Name]
4-nitroquinoline n-oxide
4-nitroquinoline-N-oxide
56-57-5 [RN]
Quinoline, 4-nitro-, 1-oxide [ACD/Index Name]
200-281-1 [EINECS]
4 Nitroquinoline 1 oxide
4 Nitroquinoline N oxide
More...

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

442683_SUPELCO [DBID]
AC-907/25014229 [DBID]
AI3-60200 [DBID]
BRN 0165756 [DBID]
C03474 [DBID]
CCRIS 458 [DBID]
CHEBI:16907 [DBID]
HSDB 4316 [DBID]
N8141_SIGMA [DBID]
NSC 19645 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      yellow-brown crystals or powder Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable. Hygroscopic, light-sensitive. Incompatible with strong oxidizing agents. Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      SCU-RAT LD50 12 mg kg-1, IPR-MUS LD50 190 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      45-46 Alfa Aesar L02605
      53-36-45 Alfa Aesar L02605
      Danger Alfa Aesar L02605
      DANGER: CANCER RISK, causes blood, liver, thyroid injury Alfa Aesar L02605
      H340-H350 Alfa Aesar L02605
      H350 Abblis Chemicals AB1011916
      P281-P201-P202-P308+P313-P405-P501a Alfa Aesar L02605
      Safety glasses, gloves, good ventilation. Handle as a possible carcinogen. Oxford University Chemical Safety Data (No longer updated) More details
      TOXIC Alfa Aesar L02605
  • Gas Chromatography
    • Retention Index (Lee):

      330.31 (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: 10 K/min; Start T: 40 C; End T: 310 C; Start time: 1 min; CAS no: 56575; Active phase: DB-5MS; Phase thickness: 0.5 um; Data type: Lee RI; Authors: Chen, P.H.; Keeran, W.S.; Van Ausdale, W.A.; Schindler, D.R.; Roberts, D.W., Application of Lee retention indices to the confirmation of tentatively identified compounds from GC/MS analysis of environmental samples, Technical paper, Analytical Services Division, Environmental Science&Engineering, Inc, PO Box 1703, Gainesville, FL 32602, 2002, 11.) NIST Spectra nist ri
      330.82 (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: 310 C; Start time: 1 min; CAS no: 56575; Active phase: DB-5MS; Phase thickness: 0.5 um; Data type: Lee RI; Authors: Chen, P.H.; Keeran, W.S.; Van Ausdale, W.A.; Schindler, D.R.; Roberts, D.W., Application of Lee retention indices to the confirmation of tentatively identified compounds from GC/MS analysis of environmental samples, Technical paper, Analytical Services Division, Environmental Science&Engineering, Inc, PO Box 1703, Gainesville, FL 32602, 2002, 11.) NIST Spectra nist ri
      331.55 (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: 56575; 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
    • Retention Index (Normal Alkane):

      1956.2 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.31 mm; Column length: 25 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 35 C; End T: 305 C; CAS no: 56575; Active phase: SE-52; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Robbat, A., Jr.; Corso, N.P.; Doherty, P.J.; Wolf, M.H., Gas chromatographic chemiluminescent detection and evaluation of predictive models for identifying nitrated polycyclic aromatic hydrocarbons in a diesel fuel particulate extract, Anal. Chem., 58, 1986, 2078-2084.) 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: 387.6±34.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 61.2±3.0 kJ/mol
Flash Point: 188.2±25.7 °C
Index of Refraction: 1.659
Molar Refractivity: 49.4±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.92
ACD/LogD (pH 5.5): 0.59
ACD/BCF (pH 5.5): 1.66
ACD/KOC (pH 5.5): 49.93
ACD/LogD (pH 7.4): 0.59
ACD/BCF (pH 7.4): 1.66
ACD/KOC (pH 7.4): 49.93
Polar Surface Area: 71 Å2
Polarizability: 19.6±0.5 10-24cm3
Surface Tension: 63.2±7.0 dyne/cm
Molar Volume: 133.9±7.0 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) =  1.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  352.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  131.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.66E-006  (Modified Grain method)
    Subcooled liquid VP: 3.07E-005 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):  1076
       log Kow used: 1.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  572.33 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.218E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3515
   Biowin2 (Non-Linear Model)     :   0.0985
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6071  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4635  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0051
   Biowin6 (MITI Non-Linear Model):   0.0092
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0494
 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):  0.00409 Pa (3.07E-005 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000733 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0258 
       Mackay model           :  0.0554 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.5898 E-12 cm3/molecule-sec
      Half-Life =     6.728 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    80.736 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0406 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3576
      Log Koc:  3.553 

 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 = 0.440 (BCF = 2.752)
       log Kow used: 1.48 (estimated)

 Volatilization from Water:
    Henry LC:  6.22E-010 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 1.302E+006  hours   (5.424E+004 days)
    Half-Life from Model Lake :  1.42E+007  hours   (5.917E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.97  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.87  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       0.00738         161          1000       
   Water     33.3            900          1000       
   Soil      66.6            1.8e+003     1000       
   Sediment  0.0832          8.1e+003     0          
     Persistence Time: 1.18e+003 hr




                    

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