ChemSpider 2D Image | N-Phenyl-1-naphthalenamine | C16H13N


  • Molecular FormulaC16H13N
  • Average mass219.281 Da
  • Monoisotopic mass219.104797 Da
  • ChemSpider ID6746

More details:

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

N-Phenyl-1-naphthalenamine [ACD/IUPAC Name]
1-Naphthalenamine, N-phenyl- [ACD/Index Name]
201-983-0 [EINECS]
90-30-2 [RN]
Naphthalenamine, N-phenyl-
N-Phényl-1-naphtalénamine [French] [ACD/IUPAC Name]
N-Phenyl-1-naphthalinamin [German] [ACD/IUPAC Name]

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

AI3-00528 [DBID]
Amoco 32 [DBID]
BRN 2211174 [DBID]
C.I. 44050 [DBID]
C14405 [DBID]
HSDB 7232 [DBID]
MFCD00003878 [DBID]
NCGC00091327-01 [DBID]
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      brown solid Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

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 Oxford University Chemical Safety Data (No longer updated) More details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

      ORL-RAT LD50 1625 mg kg-1, ORL-MUS LD50 1231 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      GHS07 Biosynth W-100333
      H302; H315; H319; H335 Biosynth W-100333
      P261; P305+P351+P338 Biosynth W-100333
      Safety glasses, gloves, adequate ventilation. Oxford University Chemical Safety Data (No longer updated) More details
      Warning Biosynth W-100333
      WARNING: Irritates skin and eyes, harmful if swallowed Alfa Aesar A14752
  • Gas Chromatography
    • Retention Index (Kovats):

      2117 (estimated with error: 83) NIST Spectra mainlib_134178, replib_150301, replib_228506
    • Retention Index (Normal Alkane):

      2135 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; CAS no: 90302; Active phase: HP-5; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Zhao, Y.; Li, J.; Xu, Y.; Duan, H.; Fan, W.; Zhao, G., EXtraction, preparation and identification of volatile compounds in Changyu XO brandy, Chinese J. Chromatogr., 26(2), 2008, 212-222.) NIST Spectra nist ri
    • Retention Index (Linear):

      2135 (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: 90302; 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: 370.7±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.8±3.0 kJ/mol
Flash Point: 190.2±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): 4.31
ACD/BCF (pH 5.5): 1109.39
ACD/KOC (pH 5.5): 5263.43
ACD/LogD (pH 7.4): 4.31
ACD/BCF (pH 7.4): 1109.41
ACD/KOC (pH 7.4): 5263.53
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) =  4.20
       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):  2.89E-005  (Modified Grain method)
    MP  (exp database):  62 deg C
    BP  (exp database):  335 @ 528 mm Hg deg C
    Subcooled liquid VP: 6.39E-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):  8.991
       log Kow used: 4.20 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  60 mg/L (25 deg C)
        Exper. Ref:  CHEM INSPECT TEST INST (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2557 mg/L
    Wat Sol (Exper. database match) =  60.00
       Exper. Ref:  CHEM INSPECT TEST INST (1992)

 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]:  9.275E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.20  (exp database)
  Log Kaw used:  -5.376  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.576
      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):  0.00852 Pa (6.39E-005 mm Hg)
  Log Koa (Koawin est  ): 9.576
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000352 
       Octanol/air (Koa) model:  0.000925 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0126 
       Mackay model           :  0.0274 
       Octanol/air (Koa) model:  0.0689 

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

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.139E+004
      Log Koc:  4.330 

 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 = 2.534 (BCF = 342)
       log Kow used: 4.20 (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:              39.94  percent
    Total biodegradation:        0.40  percent
    Total sludge adsorption:    39.54  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       0.0302          0.741        1000       
   Water     16.3            900          1000       
   Soil      77.5            1.8e+003     1000       
   Sediment  6.13            8.1e+003     0          
     Persistence Time: 1.14e+003 hr


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