ChemSpider 2D Image | 4-(2-Naphthyl)aniline | C16H13N

4-(2-Naphthyl)aniline

  • Molecular FormulaC16H13N
  • Average mass219.281 Da
  • Monoisotopic mass219.104797 Da
  • ChemSpider ID2040917

More details:

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

2-(4-Aminophenyl)naphthalene
209848-36-2 [RN]
4-(2-Naphthyl)anilin [German] [ACD/IUPAC Name]
4-(2-Naphthyl)aniline [ACD/IUPAC Name]
4-(2-Naphtyl)aniline [French] [ACD/IUPAC Name]
Benzenamine, 4-(2-naphthalenyl)- [ACD/Index Name]
4-(naphthalen-2-yl)aniline
4-NAPHTHALEN-2-YL-ANILINE
4-naphthalen-2-ylphenylamine
4-NAPHTHALEN-2-YL-PHENYLAMINE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC02529018 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point: 394.5±11.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 64.5±3.0 kJ/mol
    Flash Point: 208.5±14.6 °C
    Index of Refraction: 1.688
    Molar Refractivity: 72.9±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 2
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 4.00
    ACD/LogD (pH 5.5): 4.10
    ACD/BCF (pH 5.5): 748.65
    ACD/KOC (pH 5.5): 3867.90
    ACD/LogD (pH 7.4): 4.14
    ACD/BCF (pH 7.4): 820.99
    ACD/KOC (pH 7.4): 4241.60
    Polar Surface Area: 26 Å2
    Polarizability: 28.9±0.5 10-24cm3
    Surface Tension: 50.8±3.0 dyne/cm
    Molar Volume: 191.1±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) =  4.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  398.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  142.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.91E-007  (Modified Grain method)
    Subcooled liquid VP: 9.19E-006 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):  12.91
       log Kow used: 4.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.957 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.43E-008  atm-m3/mole
   Group Method:   1.20E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.321E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.02  (KowWin est)
  Log Kaw used:  -6.233  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.253
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4094
   Biowin2 (Non-Linear Model)     :   0.1179
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5796  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4230  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0075
   Biowin6 (MITI Non-Linear Model):   0.0239
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4915
 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):  0.00123 Pa (9.19E-006 mm Hg)
  Log Koa (Koawin est  ): 10.253
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00245 
       Octanol/air (Koa) model:  0.0044 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0812 
       Mackay model           :  0.164 
       Octanol/air (Koa) model:  0.26 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 114.4268 E-12 cm3/molecule-sec
      Half-Life =     0.093 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.122 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.123 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.878E+004
      Log Koc:  4.274 

 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 = 2.392 (BCF = 246.8)
       log Kow used: 4.02 (estimated)

 Volatilization from Water:
    Henry LC:  1.2E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 7.225E+004  hours   (3011 days)
    Half-Life from Model Lake : 7.883E+005  hours   (3.285E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              30.99  percent
    Total biodegradation:        0.33  percent
    Total sludge adsorption:    30.66  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       0.047           2.24         1000       
   Water     13.9            900          1000       
   Soil      82.6            1.8e+003     1000       
   Sediment  3.45            8.1e+003     0          
     Persistence Time: 1.39e+003 hr

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