ChemSpider 2D Image | 3-methyl-2-naphthylamine | C11H11N

3-methyl-2-naphthylamine

  • Molecular FormulaC11H11N
  • Average mass157.212 Da
  • Monoisotopic mass157.089142 Da
  • ChemSpider ID19907

More details:

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

10546-24-4 [RN]
2-Naphthalenamine, 3-methyl- [ACD/Index Name]
3-Méthyl-2-naphtalénamine [French] [ACD/IUPAC Name]
3-Methyl-2-naphthalenamine [ACD/IUPAC Name]
3-Methyl-2-naphthalinamin [German] [ACD/IUPAC Name]
3-methyl-2-naphthylamine
3-Methylnaphthalen-2-amine
24TD1NM2XL
2-Amino-3-methylnaphthalene
2-Naphthalenamine, 3-methyl- (9CI)
More...

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

BRN 2716046 [DBID]
NSC 136515 [DBID]
NSC136515 [DBID]
  • Gas Chromatography

    • Retention Index (Kovats):

      1656 (estimated with error: 83) NIST Spectra mainlib_326013

    • Retention Index (Lee):

      283.73 (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: 10546244; 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: 1.1±0.1 g/cm3
Boiling Point: 318.2±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.0±3.0 kJ/mol
Flash Point: 161.6±14.6 °C
Index of Refraction: 1.671
Molar Refractivity: 53.2±0.3 cm3
#H bond acceptors: 1
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.63
ACD/LogD (pH 5.5): 2.73
ACD/BCF (pH 5.5): 68.13
ACD/KOC (pH 5.5): 687.45
ACD/LogD (pH 7.4): 2.79
ACD/BCF (pH 7.4): 77.83
ACD/KOC (pH 7.4): 785.40
Polar Surface Area: 26 Å2
Polarizability: 21.1±0.5 10-24cm3
Surface Tension: 48.3±3.0 dyne/cm
Molar Volume: 142.1±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) =  2.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  307.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  80.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000386  (Modified Grain method)
    Subcooled liquid VP: 0.00129 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):  286.7
       log Kow used: 2.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  167.62 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.05E-007  atm-m3/mole
   Group Method:   1.62E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.785E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.80  (KowWin est)
  Log Kaw used:  -5.077  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.877
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4936
   Biowin2 (Non-Linear Model)     :   0.3650
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6419  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4440  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1775
   Biowin6 (MITI Non-Linear Model):   0.0987
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3861
 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):  0.172 Pa (0.00129 mm Hg)
  Log Koa (Koawin est  ): 7.877
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.74E-005 
       Octanol/air (Koa) model:  1.85E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00063 
       Mackay model           :  0.00139 
       Octanol/air (Koa) model:  0.00148 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.1360 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.641 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00101 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4920
      Log Koc:  3.692 

 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 = 1.455 (BCF = 28.54)
       log Kow used: 2.80 (estimated)

 Volatilization from Water:
    Henry LC:  1.62E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       4533  hours   (188.9 days)
    Half-Life from Model Lake : 4.955E+004  hours   (2065 days)

 Removal In Wastewater Treatment:
    Total removal:               4.32  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.20  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0593          1.28         1000       
   Water     20.5            900          1000       
   Soil      79.2            1.8e+003     1000       
   Sediment  0.302           8.1e+003     0          
     Persistence Time: 1.01e+003 hr

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