ChemSpider 2D Image | CA9275000 | C14H11N

CA9275000

  • Molecular FormulaC14H11N
  • Average mass193.244 Da
  • Monoisotopic mass193.089142 Da
  • ChemSpider ID11443

More details:






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

210-330-9 [EINECS]
2-aminoanthracene
2-Anthracenamin [German] [ACD/IUPAC Name]
2-Anthracenamine [ACD/Index Name] [ACD/IUPAC Name]
2-Anthracénamine [French] [ACD/IUPAC Name]
2-Anthramine
613-13-8 [RN]
Anthracen-2-amine
CA9275000
More...

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

8240818JGU [DBID]
MFCD00003582 [DBID]
06765_FLUKA [DBID]
A38800_ALDRICH [DBID]
AI3-52501 [DBID]
AIDS018997 [DBID]
AIDS-018997 [DBID]
BRN 2209414 [DBID]
C14417 [DBID]
CCRIS 22 [DBID]
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  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      yellow powder Oxford University Chemical Safety Data (No longer updated) More details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 Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      IPR-MUS LD50 1500 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      36/37 Alfa Aesar L14269
      68 Alfa Aesar L14269
      H341 Alfa Aesar L14269
      P281-P201-P202-P308+P313-P405-P501a Alfa Aesar L14269
      Safety glasses, gloves, good ventilation. Discontinue use if signs ofsensitization develop. Oxford University Chemical Safety Data (No longer updated) More details
      Warning Alfa Aesar L14269
  • Gas Chromatography
    • Retention Index (Kovats):

      2094 (estimated with error: 83) NIST Spectra mainlib_234689, replib_76041, replib_80737, replib_118690, replib_290665
    • Retention Index (Lee):

      365.89 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.22 mm; Column length: 25 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 50 C; End T: 300 C; CAS no: 613138; Active phase: OV-101; Carrier gas: H2; Data type: Lee RI; Authors: Blanco, C.G.; Blanco, J.; Bermejo, J.; Guillen, M.D., Capillary gas chromatography of some polycyclic aromatic compounds on several stationary phases, J. Chromatogr., 465, 1989, 378-385.) NIST Spectra nist ri
      367.1 (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: 613138; 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
      366.52 (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: 613138; 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
      367.45 (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: 613138; 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 (Linear):

      2236 (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: 613138; 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: 1.2±0.1 g/cm3
Boiling Point: 414.2±14.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.7±3.0 kJ/mol
Flash Point: 229.0±15.4 °C
Index of Refraction: 1.766
Molar Refractivity: 66.2±0.3 cm3
#H bond acceptors: 1
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.40
ACD/LogD (pH 5.5): 3.64
ACD/BCF (pH 5.5): 338.20
ACD/KOC (pH 5.5): 2208.61
ACD/LogD (pH 7.4): 3.67
ACD/BCF (pH 7.4): 360.17
ACD/KOC (pH 7.4): 2352.09
Polar Surface Area: 26 Å2
Polarizability: 26.2±0.5 10-24cm3
Surface Tension: 57.7±3.0 dyne/cm
Molar Volume: 159.9±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) =  3.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  370.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  126.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.06E-007  (Modified Grain method)
    MP  (exp database):  238.8 deg C
    Subcooled liquid VP: 4.2E-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):  4.343
       log Kow used: 3.43 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1.3 mg/L (25 deg C)
        Exper. Ref:  MEANS,JC ET AL. (1982)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.237 mg/L
    Wat Sol (Exper. database match) =  1.30
       Exper. Ref:  MEANS,JC ET AL. (1982)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.81E-008  atm-m3/mole
   Group Method:   1.04E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.206E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.43  (KowWin est)
  Log Kaw used:  -6.131  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.561
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4218
   Biowin2 (Non-Linear Model)     :   0.1621
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6372  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4605  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0535
   Biowin6 (MITI Non-Linear Model):   0.0392
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3006
 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):  0.0056 Pa (4.2E-005 mm Hg)
  Log Koa (Koawin est  ): 9.561
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000536 
       Octanol/air (Koa) model:  0.000893 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.019 
       Mackay model           :  0.0411 
       Octanol/air (Koa) model:  0.0667 

 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): 0.03 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.304E+004
      Log Koc:  4.519 

 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 = 1.940 (BCF = 87.01)
       log Kow used: 3.43 (estimated)

 Volatilization from Water:
    Henry LC:  1.04E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 7.826E+004  hours   (3261 days)
    Half-Life from Model Lake : 8.539E+005  hours   (3.558E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              11.54  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.36  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       0.0371          1.28         1000       
   Water     16              900          1000       
   Soil      83              1.8e+003     1000       
   Sediment  0.98            8.1e+003     0          
     Persistence Time: 1.24e+003 hr




                    

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