Naphthalen-2-amine C10H9N structure

C10H9N structure
Molecular Formula C10H9N
Average mass 143.185 Da
Density 1.1±0.1 g/cm3
Boiling Point 307.5±11.0 °C at 760 mmHg
Flash Point 157.1±14.6 °C
Molar Refractivity 48.3±0.3 cm3
Polarizability 19.2±0.5 10-24cm3
Surface Tension 51.4±3.0 dyne/cm
Molar Volume 125.8±3.0 cm3
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      brown powder Novochemy
      [NC-01041]
      Odorless, white to red crystals with a faint, aromatic odor. [Note: Darkens in air to a reddish-purple color.] NIOSH QM2100000
      solid Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable. Incompatible with strong oxidizing agents. Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      20/21/36/37/39 Novochemy
      [NC-01041]
      36/37/38 Novochemy
      [NC-01041]
      Danger Biosynth W-100303
      GHS07; GHS08; GHS09 Biosynth W-100303
      GHS07; GHS09 Novochemy
      [NC-01041]
      H302; H350; H411 Biosynth W-100303
      H304; H332; H403 Novochemy
      [NC-01041]
      IRRITANT Matrix Scientific 075648
      P201; P273; P308+P313 Biosynth W-100303
      P332+P313; P305+P351+P338 Novochemy
      [NC-01041]
      R22 Novochemy
      [NC-01041]
      This material should not be used. Oxford University Chemical Safety Data (No longer updated) More details
      Warning Novochemy
      [NC-01041]
    • First-Aid:

      Eye: Irrigate immediately Skin: Soap wash immediately Breathing: Respiratory support Swallow: Medical attention immediately NIOSH QM2100000
    • Exposure Routes:

      inhalation, skin absorption, ingestion, skin and/or eye contact NIOSH QM2100000
    • Symptoms:

      Dermatitis; hemorrhagic cystitis; dyspnea (breathing difficulty); ataxia; methemoglobinemia, hematuria (blood in the urine); dysuria; [potential occupational carcinogen] NIOSH QM2100000
    • Target Organs:

      Bladder, skin Cancer Site [bladder cancer] NIOSH QM2100000
    • Incompatibility:

      None reported NIOSH QM2100000
    • Personal Protection:

      Skin: Prevent skin contact Eyes: Prevent eye contact Wash skin: When contaminated/Daily Remove: When wet or contaminated Change: Daily Provide: Eyewash, Quick drench NIOSH QM2100000
    • Exposure Limits:

      NIOSH REL : Ca See Appendix A OSHA PEL : [1910.1009] See Appendix B NIOSH QM2100000
  • Gas Chromatography
    • Retention Index (Kovats):

      1543 (estimated with error: 83) NIST Spectra mainlib_228183, replib_152155, replib_290729, replib_3969
      1535 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 3 m; Column type: Packed; Start T: 180 C; CAS no: 91598; Active phase: SE-30; Carrier gas: N2; Substrate: Chromosorb W AW; Data type: Kovats RI; Authors: Oszczapowicz, J.; Osek, J.; Dolecka, E., Retention indices of dimethylformamidines, dimethylacetamidines and tetramethylguanidines on a non-polar column, J. Chromatogr., 315, 1984, 95-100.) NIST Spectra nist ri
    • Retention Index (Lee):

      264.23 (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: 91598; 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
      264.62 (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: 91598; 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
      264.34 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 12 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 50 C; End T: 270 C; CAS no: 91598; Active phase: SE-52; Data type: Lee RI; Authors: Hasegawa, K.; Usami, S.; Higashide, A., Analysis of amino polycyclic aromatic hydrocarbons and polycyclic aromatic nitrogen heterocycles, Nippon Kagaku Kaishi, , 1990, 777-788.) NIST Spectra nist ri
      264.85 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.26 mm; Column length: 30 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 50 C; End T: 300 C; End time: 20 min; Start time: 4 min; CAS no: 91598; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Rostad, C.E.; Pereira, W.E., Kovats and Lee retention indices determined by gas chromatography/mass spectrometry for organic compounds of environmental interest, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 9, 1986, 328-334.) NIST Spectra nist ri
      265.53 (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: 91598; 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):

      1486 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 80 C; End T: 260 C; CAS no: 91598; Active phase: Ultra-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Okumura, T., retention indices of environmental chemicals on methyl silicone capillary column, Journal of Environmental Chemistry (Japan), 1(2), 1991, 333-358.) NIST Spectra nist ri
      1547.5 (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: 1 K/min; Start T: 40 C; End T: 160 C; CAS no: 91598; Active phase: BPX-5; Carrier gas: H2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Marriott, P.J.; Kinghorn, R.M.; Ong, R.; Morrison, P.; Haglund, P.; Harju, M., Comparison of thermal sweeper and cryogenic modulator technology for comprehensive gas chromatography, J. Hi. Res. Chromatogr., 23(3), 2000, 253-258.) NIST Spectra nist ri
    • Retention Index (Linear):

      1484.8 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 40 C; End T: 325 C; CAS no: 91598; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Sun, G.; Stremple, P., Retention index characterization of flavor, fragrance, and many other compounds on DB-1 and DB-XLB, 2003.) NIST Spectra nist ri
      1510.2 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; Heat rate: 8 K/min; Start T: 35 C; End T: 300 C; CAS no: 91598; Active phase: OV-1; Data type: Linear RI; Authors: Gautzsch, R.; Zinn, P., Use of incremental models to estimate the retention indexes of aromatic compounds, Chromatographia, 43(3/4), 1996, 163-176.) NIST Spectra nist ri
      1562 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.26 mm; Column length: 30 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 50 C; End T: 300 C; End time: 20 min; Start time: 4 min; CAS no: 91598; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Rostad, C.E.; Pereira, W.E., Kovats and Lee retention indices determined by gas chromatography/mass spectrometry for organic compounds of environmental interest, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 9, 1986, 328-334.) NIST Spectra nist ri

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

Density: 1.1±0.1 g/cm3
Boiling Point: 307.5±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 54.8±3.0 kJ/mol
Flash Point: 157.1±14.6 °C
Index of Refraction: 1.694
Molar Refractivity: 48.3±0.3 cm3
#H bond acceptors: 1
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.17
ACD/LogD (pH 5.5): 2.27
ACD/BCF (pH 5.5): 30.80
ACD/KOC (pH 5.5): 397.42
ACD/LogD (pH 7.4): 2.30
ACD/BCF (pH 7.4): 32.80
ACD/KOC (pH 7.4): 423.24
Polar Surface Area: 26 Å2
Polarizability: 19.2±0.5 10-24cm3
Surface Tension: 51.4±3.0 dyne/cm
Molar Volume: 125.8±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) = 2.25
 Log Kow (Exper. database match) = 2.28
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 293.14 (Adapted Stein & Brown method)
 Melting Pt (deg C): 70.85 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.000265 (Modified Grain method)
 MP (exp database): 113 deg C
 BP (exp database): 300 deg C
 VP (exp database): 2.56E-04 mm Hg at 25 deg C
 Subcooled liquid VP: 0.0019 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): 917
 log Kow used: 2.28 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 6.4 mg/L (18 deg C)
 Exper. Ref: BEILSTEIN

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 511.81 mg/L
 Wat Sol (Exper. database match) = 6.40
 Exper. Ref: BEILSTEIN

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Aromatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.86E-007 atm-m3/mole
 Group Method: 1.51E-007 atm-m3/mole
 Exper Database: 8.10E-08 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 5.445E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.28 (exp database)
 Log Kaw used: -5.480 (exp database)
 Log Koa (KOAWIN v1.10 estimate): 7.760
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.4456
 Biowin2 (Non-Linear Model) : 0.2826
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.7478 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.5328 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.1860
 Biowin6 (MITI Non-Linear Model): 0.1199
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.1097
 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): 0.253 Pa (0.0019 mm Hg)
 Log Koa (Koawin est ): 7.760
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.18E-005 
 Octanol/air (Koa) model: 1.41E-005 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.000428 
 Mackay model : 0.000946 
 Octanol/air (Koa) model: 0.00113 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 200.0000 E-12 cm3/molecule-sec
 Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 0.642 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.000687 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 2976
 Log Koc: 3.474 

 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 = 1.056 (BCF = 11.37)
 log Kow used: 2.28 (expkow database)

 Volatilization from Water:
 Henry LC: 8.1E-008 atm-m3/mole (Henry experimental database)
 Half-Life from Model River: 8651 hours (360.4 days)
 Half-Life from Model Lake : 9.447E+004 hours (3936 days)

 Removal In Wastewater Treatment:
 Total removal: 2.61 percent
 Total biodegradation: 0.10 percent
 Total sludge adsorption: 2.50 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 0.0643 1.28 1000 
 Water 25.5 900 1000 
 Soil 74.3 1.8e+003 1000 
 Sediment 0.144 8.1e+003 0 
 Persistence Time: 917 hr




 

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