ChemSpider 2D Image | 2211188 | C16H13N

2211188

  • Molecular FormulaC16H13N
  • Average mass219.281 Da
  • Monoisotopic mass219.104797 Da
  • ChemSpider ID8355

More details:






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

135-88-6 [RN]
205-223-9 [EINECS]
2211188
2-Naphthalenamine, N-phenyl- [ACD/Index Name]
N-(2-Naphthyl)aniline
N-Phényl-2-naphtalénamine [French] [ACD/IUPAC Name]
N-Phenyl-2-naphthalenamine [ACD/IUPAC Name]
N-Phenyl-2-naphthalinamin [German] [ACD/IUPAC Name]
N-Phenyl-2-naphthylamine
N-phenylnaphthalen-2-amine
More...

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

456KT854AJ [DBID]
MFCD00004052 [DBID]
178055_ALDRICH [DBID]
AI3-00068 [DBID]
BRN 2211188 [DBID]
C14694 [DBID]
CCRIS 853 [DBID]
HSDB 2888 [DBID]
NCGC00091111-01 [DBID]
NCI-C02915 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      light grey powder or crystals Oxford University Chemical Safety Data (No longer updated) More details
      White to yellow crystals or gray to tan flakes or powder. [Note: Commercial product may contain 20-30 ppm of beta-Naphthylamine.] NIOSH QM4550000
    • Stability:

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 Oxford University Chemical Safety Data (No longer updated) More details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

      ORL-MUS LD50 1450 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      GHS07; GHS08; GHS09 Biosynth W-108255
      H315; H317; H319; H351; H411 Biosynth W-108255
      P273; P280; P305+P351+P338 Biosynth W-108255
      Safety glasses, gloves and good ventilation.Treat as a potential carcinogen. Oxford University Chemical Safety Data (No longer updated) More details
      Warning Biosynth W-108255
    • First-Aid:

      Eye: Irrigate immediately Skin: Soap wash immediately Breathing: Respiratory support Swallow: Medical attention immediately NIOSH QM4550000
    • Exposure Routes:

      inhalation, skin absorption, ingestion, skin and/or eye contact NIOSH QM4550000
    • Symptoms:

      Irritation; leucoplakia; acne, hypersensitivity to sunlight; [potential occupational carcinogen] NIOSH QM4550000
    • Target Organs:

      Eyes, skin, bladder Cancer Site [bladder cancer] NIOSH QM4550000
    • Incompatibility:

      Oxidizers NIOSH QM4550000
    • 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 QM4550000
    • Exposure Limits:

      NIOSH REL : Ca* See Appendix A [*Note: Since metabolized to beta-Naphthylamine.] OSHA PEL : none NIOSH QM4550000
  • Gas Chromatography
    • Retention Index (Kovats):

      2117 (estimated with error: 83) NIST Spectra mainlib_229398, replib_10256, replib_291160
    • Retention Index (Normal Alkane):

      2169 (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: 135886; 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
    • Retention Index (Linear):

      2222 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.31 mm; Column length: 25 m; Column type: Capillary; Description: 50C(2min)=>(20C/min)=>120C=>(7C/min)=>310C(10min); CAS no: 135886; Active phase: 5 % Phenyl methyl siloxane; Carrier gas: He; Phase thickness: 0.52 um; Data type: Linear RI; Authors: Yasuhara, A.; Shiraishi, H.; Nishikawa, M.; Yamamoto, T.; Uehiro, T.; Nakasugi, O.; Okumura, T.; Kenmotsu, K.; Fukui, H.; Nagase, M.; Ono, Y.; Kawagoshi, Y.; Baba, K.; Noma, Y., Determination of organic components in leachates from hazardous waste disposal sites in Japan by gas chromatography-mass spectrometry, J. Chromatogr. A, 774, 1997, 321-332.) 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: 395.5±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.6±3.0 kJ/mol
Flash Point: 209.2±14.7 °C
Index of Refraction: 1.702
Molar Refractivity: 73.5±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.20
ACD/LogD (pH 5.5): 4.37
ACD/BCF (pH 5.5): 1238.36
ACD/KOC (pH 5.5): 5694.50
ACD/LogD (pH 7.4): 4.37
ACD/BCF (pH 7.4): 1238.38
ACD/KOC (pH 7.4): 5694.61
Polar Surface Area: 12 Å2
Polarizability: 29.1±0.5 10-24cm3
Surface Tension: 50.1±3.0 dyne/cm
Molar Volume: 189.6±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) =  4.47
    Log Kow (Exper. database match) =  4.38
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  363.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  114.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.64E-006  (Modified Grain method)
    MP  (exp database):  108 deg C
    BP  (exp database):  395.5 deg C
    Subcooled liquid VP: 1.07E-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):  6.311
       log Kow used: 4.38 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2557 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.03E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.498E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.38  (exp database)
  Log Kaw used:  -5.376  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.756
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5375
   Biowin2 (Non-Linear Model)     :   0.4469
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6016  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4279  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0007
   Biowin6 (MITI Non-Linear Model):   0.0269
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3687
 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):  0.00143 Pa (1.07E-005 mm Hg)
  Log Koa (Koawin est  ): 9.756
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0021 
       Octanol/air (Koa) model:  0.0014 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0706 
       Mackay model           :  0.144 
       Octanol/air (Koa) model:  0.101 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 346.5548 E-12 cm3/molecule-sec
      Half-Life =     0.031 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.222 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.107 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.096E+004
      Log Koc:  4.321 

 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 = 2.673 (BCF = 470.5)
       log Kow used: 4.38 (expkow database)

 Volatilization from Water:
    Henry LC:  1.03E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       8419  hours   (350.8 days)
    Half-Life from Model Lake : 9.197E+004  hours   (3832 days)

 Removal In Wastewater Treatment:
    Total removal:              49.60  percent
    Total biodegradation:        0.47  percent
    Total sludge adsorption:    49.12  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       0.0293          0.741        1000       
   Water     15.6            900          1000       
   Soil      75.4            1.8e+003     1000       
   Sediment  8.91            8.1e+003     0          
     Persistence Time: 1.17e+003 hr




                    

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