ChemSpider 2D Image | 1954310 | C11H9NO2

1954310

  • Molecular FormulaC11H9NO2
  • Average mass187.195 Da
  • Monoisotopic mass187.063324 Da
  • ChemSpider ID12857

More details:






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

1954310
212-917-5 [EINECS]
2-Méthyl-1-nitronaphtalène [French] [ACD/IUPAC Name]
2-Methyl-1-nitronaphthalene [ACD/IUPAC Name]
2-Methyl-1-nitronaphthalin [German] [ACD/IUPAC Name]
2-Methyl-1-Nitrophthalene
881-03-8 [RN]
MFCD00003914 [MDL number]
Naphthalene, 2-methyl-1-nitro- [ACD/Index Name]
QJ9708200
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

0IG2R1R9F7 [DBID]
AIDS019387 [DBID]
AIDS-019387 [DBID]
BRN 1954310 [DBID]
CCRIS 4680 [DBID]
CCRIS 4693 [DBID]
M61607_ALDRICH [DBID]
NCGC00091186-01 [DBID]
NSC 7516 [DBID]
NSC7516 [DBID]
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  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-29685]
    • Safety:

      20/21/22 Novochemy [NC-29685]
      20/21/36/37/39 Novochemy [NC-29685]
      GHS07; GHS09 Novochemy [NC-29685]
      H332; H403 Novochemy [NC-29685]
      Harmful/Irritant/Light Sensitive SynQuest 4754-1-V2, 71910
      IRRITANT Matrix Scientific 085869
      P332+P313; P305+P351+P338 Novochemy [NC-29685]
      R52/53 Novochemy [NC-29685]
      Warning Novochemy [NC-29685]
  • Gas Chromatography
    • Retention Index (Kovats):

      1740 (estimated with error: 83) NIST Spectra mainlib_232434, replib_210122, replib_187704
    • Retention Index (Lee):

      275.8 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 881038; 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
      272.09 (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: 881038; 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
      276.89 (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: 881038; 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
      278.45 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.2 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 25 C; End T: 295 C; CAS no: 881038; 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
      278.52 (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: 881038; 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
      278.74 (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: 881038; 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):

      1627.4 (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: 881038; 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: 1.2±0.1 g/cm3
Boiling Point: 320.5±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 54.0±3.0 kJ/mol
Flash Point: 150.4±12.1 °C
Index of Refraction: 1.652
Molar Refractivity: 55.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.64
ACD/LogD (pH 5.5): 3.88
ACD/BCF (pH 5.5): 525.90
ACD/KOC (pH 5.5): 3084.77
ACD/LogD (pH 7.4): 3.88
ACD/BCF (pH 7.4): 525.90
ACD/KOC (pH 7.4): 3084.77
Polar Surface Area: 46 Å2
Polarizability: 22.0±0.5 10-24cm3
Surface Tension: 50.5±3.0 dyne/cm
Molar Volume: 151.7±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) =  1.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  483.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  205.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.19E-012  (Modified Grain method)
    Subcooled liquid VP: 5.79E-010 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):  3644
       log Kow used: 1.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  23.592 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.33E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.886E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.33  (KowWin est)
  Log Kaw used:  -13.587  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.917
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7126
   Biowin2 (Non-Linear Model)     :   0.7137
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7084  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5077  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2337
   Biowin6 (MITI Non-Linear Model):   0.1646
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5460
 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):  7.72E-008 Pa (5.79E-010 mm Hg)
  Log Koa (Koawin est  ): 14.917
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  38.9 
       Octanol/air (Koa) model:  203 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.3972 E-12 cm3/molecule-sec
      Half-Life =     1.274 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.285 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.532E+004
      Log Koc:  4.185 

 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 = 0.327 (BCF = 2.123)
       log Kow used: 1.33 (estimated)

 Volatilization from Water:
    Henry LC:  6.33E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.269E+012  hours   (5.287E+010 days)
    Half-Life from Model Lake : 1.384E+013  hours   (5.768E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  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       1.58e-005       30.6         1000       
   Water     36              900          1000       
   Soil      63.9            1.8e+003     1000       
   Sediment  0.0838          8.1e+003     0          
     Persistence Time: 1.13e+003 hr




                    

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