ChemSpider 2D Image | 7-methoxy-1-Naphthaleneethanamine | C13H15NO

7-methoxy-1-Naphthaleneethanamine

  • Molecular FormulaC13H15NO
  • Average mass201.264 Da
  • Monoisotopic mass201.115356 Da
  • ChemSpider ID9227828

More details:

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

138113-09-4 [RN]
1-Naphthaleneethanamine, 7-methoxy- [ACD/Index Name]
2-(7-Methoxy-1-naphthyl)ethanamin [German] [ACD/IUPAC Name]
2-(7-Methoxy-1-naphthyl)ethanamine [ACD/IUPAC Name]
2-(7-Méthoxy-1-naphtyl)éthanamine [French] [ACD/IUPAC Name]
2-(7-methoxynaphthalen-1-yl)ethan-1-amine
7-methoxy-1-Naphthaleneethanamine
[138113-09-4] [RN]
2-(7-METHOXY-1-NAPHTHYL)ETHYLAMINE
2-(7-Methoxynaphth-1-yl)ethylamine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [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: 353.6±17.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 59.9±3.0 kJ/mol
    Flash Point: 175.3±14.2 °C
    Index of Refraction: 1.611
    Molar Refractivity: 63.9±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.60
    ACD/LogD (pH 5.5): -0.56
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): 0.24
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 2.98
    Polar Surface Area: 35 Å2
    Polarizability: 25.3±0.5 10-24cm3
    Surface Tension: 43.8±3.0 dyne/cm
    Molar Volume: 184.0±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) =  2.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  334.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  105.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.98E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000305 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):  2671
       log Kow used: 2.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  140.05 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.69E-009  atm-m3/mole
   Group Method:   1.02E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.938E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.59  (KowWin est)
  Log Kaw used:  -6.717  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.307
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9921
   Biowin2 (Non-Linear Model)     :   0.9835
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6459  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6092  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3853
   Biowin6 (MITI Non-Linear Model):   0.2312
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4434
 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):  0.0407 Pa (0.000305 mm Hg)
  Log Koa (Koawin est  ): 9.307
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.38E-005 
       Octanol/air (Koa) model:  0.000498 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00266 
       Mackay model           :  0.00587 
       Octanol/air (Koa) model:  0.0383 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 149.7415 E-12 cm3/molecule-sec
      Half-Life =     0.071 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.857 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00426 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5789
      Log Koc:  3.763 

 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 = 1.298 (BCF = 19.86)
       log Kow used: 2.59 (estimated)

 Volatilization from Water:
    Henry LC:  1.02E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 8.143E+004  hours   (3393 days)
    Half-Life from Model Lake : 8.885E+005  hours   (3.702E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               3.38  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.27  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       0.0416          1.71         1000       
   Water     18.7            900          1000       
   Soil      81.1            1.8e+003     1000       
   Sediment  0.181           8.1e+003     0          
     Persistence Time: 1.23e+003 hr

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