ChemSpider 2D Image | 4-(1-Naphthyloxy)aniline | C16H13NO

4-(1-Naphthyloxy)aniline

  • Molecular FormulaC16H13NO
  • Average mass235.281 Da
  • Monoisotopic mass235.099716 Da
  • ChemSpider ID716066

More details:

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

4-(1-Naphthyloxy)anilin [German] [ACD/IUPAC Name]
4-(1-Naphthyloxy)aniline [ACD/IUPAC Name]
4-(1-naphthyloxy)phenylamine
4-(1-Naphtyloxy)aniline [French] [ACD/IUPAC Name]
4-(naphthalen-1-yloxy)aniline
76590-19-7 [RN]
Benzenamine, 4-(1-naphthalenyloxy)- [ACD/Index Name]
[4-(1-naphthyloxy)phenyl]amine
1-(4-Aminophenoxy)naphthalene
4-(1-naphthalenyloxy)benzenamine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A3068/0129693 [DBID]
AK-918/40788888 [DBID]
MFCD01806280 [DBID]
ZINC00335315 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 419.8±28.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 67.4±3.0 kJ/mol
    Flash Point: 221.8±17.3 °C
    Index of Refraction: 1.686
    Molar Refractivity: 74.8±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.59
    ACD/LogD (pH 5.5):
    ACD/BCF (pH 5.5):
    ACD/KOC (pH 5.5):
    ACD/LogD (pH 7.4):
    ACD/BCF (pH 7.4):
    ACD/KOC (pH 7.4):
    Polar Surface Area: 35 Å2
    Polarizability: 29.6±0.5 10-24cm3
    Surface Tension: 52.2±3.0 dyne/cm
    Molar Volume: 196.4±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) =  4.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  396.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  141.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.85E-007  (Modified Grain method)
    Subcooled liquid VP: 1.03E-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):  5.962
       log Kow used: 4.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.5993 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.06E-009  atm-m3/mole
   Group Method:   7.92E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.557E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.31  (KowWin est)
  Log Kaw used:  -6.780  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.090
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5337
   Biowin2 (Non-Linear Model)     :   0.5022
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4861  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4770  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1401
   Biowin6 (MITI Non-Linear Model):   0.0547
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3134
 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):  0.00137 Pa (1.03E-005 mm Hg)
  Log Koa (Koawin est  ): 11.090
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00218 
       Octanol/air (Koa) model:  0.0302 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0731 
       Mackay model           :  0.149 
       Octanol/air (Koa) model:  0.707 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 162.1537 E-12 cm3/molecule-sec
      Half-Life =     0.066 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.792 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.111 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7880
      Log Koc:  3.897 

 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 = 2.617 (BCF = 414.4)
       log Kow used: 4.31 (estimated)

 Volatilization from Water:
    Henry LC:  7.92E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.134E+005  hours   (4725 days)
    Half-Life from Model Lake : 1.237E+006  hours   (5.155E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              45.81  percent
    Total biodegradation:        0.44  percent
    Total sludge adsorption:    45.36  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       0.0312          1.58         1000       
   Water     13.2            900          1000       
   Soil      80.4            1.8e+003     1000       
   Sediment  6.39            8.1e+003     0          
     Persistence Time: 1.45e+003 hr

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