ChemSpider 2D Image | 4-Methoxy-2-naphthylamine | C11H11NO

4-Methoxy-2-naphthylamine

  • Molecular FormulaC11H11NO
  • Average mass173.211 Da
  • Monoisotopic mass173.084061 Da
  • ChemSpider ID133130

More details:

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

2764-95-6 [RN]
2-Naphthalenamine, 4-methoxy- [ACD/Index Name]
4-Méthoxy-2-naphtalénamine [French] [ACD/IUPAC Name]
4-Methoxy-2-naphthalenamine [ACD/IUPAC Name]
4-Methoxy-2-naphthalinamin [German] [ACD/IUPAC Name]
4-Methoxy-2-naphthylamine
4-Methoxynaphthalen-2-amine
MFCD00056592 [MDL number]
[2764-95-6] [RN]
2-amino-4-methoxynaphthalene
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
M9894_SIGMA [DBID]
ZINC00403090 [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: 352.9±15.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 59.8±3.0 kJ/mol
    Flash Point: 186.9±13.6 °C
    Index of Refraction: 1.655
    Molar Refractivity: 55.0±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 2
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 2.07
    ACD/LogD (pH 5.5): 2.28
    ACD/BCF (pH 5.5): 31.57
    ACD/KOC (pH 5.5): 407.76
    ACD/LogD (pH 7.4): 2.30
    ACD/BCF (pH 7.4): 32.69
    ACD/KOC (pH 7.4): 422.30
    Polar Surface Area: 35 Å2
    Polarizability: 21.8±0.5 10-24cm3
    Surface Tension: 47.6±3.0 dyne/cm
    Molar Volume: 149.8±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) =  2.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  322.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  92.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000132  (Modified Grain method)
    Subcooled liquid VP: 0.000601 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):  604.3
       log Kow used: 2.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  291.34 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.10E-008  atm-m3/mole
   Group Method:   1.23E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.979E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.33  (KowWin est)
  Log Kaw used:  -6.347  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.677
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5632
   Biowin2 (Non-Linear Model)     :   0.7090
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6233  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5666  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2841
   Biowin6 (MITI Non-Linear Model):   0.1627
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0841
 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):  0.0801 Pa (0.000601 mm Hg)
  Log Koa (Koawin est  ): 8.677
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.74E-005 
       Octanol/air (Koa) model:  0.000117 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00135 
       Mackay model           :  0.00299 
       Octanol/air (Koa) model:  0.00925 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.8296 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.639 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00217 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2162
      Log Koc:  3.335 

 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 = 1.096 (BCF = 12.48)
       log Kow used: 2.33 (estimated)

 Volatilization from Water:
    Henry LC:  1.23E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       6266  hours   (261.1 days)
    Half-Life from Model Lake : 6.847E+004  hours   (2853 days)

 Removal In Wastewater Treatment:
    Total removal:               2.70  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.60  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       0.0655          1.28         1000       
   Water     25              900          1000       
   Soil      74.7            1.8e+003     1000       
   Sediment  0.153           8.1e+003     0          
     Persistence Time: 915 hr

    Click to predict properties on the Chemicalize site


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