ChemSpider 2D Image | (3-{(E)-[(2-Methoxy-1-naphthyl)methylene]amino}phenyl)methanol | C19H17NO2

(3-{(E)-[(2-Methoxy-1-naphthyl)methylene]amino}phenyl)methanol

  • Molecular FormulaC19H17NO2
  • Average mass291.344 Da
  • Monoisotopic mass291.125916 Da
  • ChemSpider ID604234
  • Double-bond stereo - Double-bond stereo


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

(3-{(E)-[(2-Methoxy-1-naphthyl)methylen]amino}phenyl)methanol [German] [ACD/IUPAC Name]
(3-{(E)-[(2-Methoxy-1-naphthyl)methylene]amino}phenyl)methanol [ACD/IUPAC Name]
(3-{(E)-[(2-Méthoxy-1-naphtyl)méthylène]amino}phényl)méthanol [French] [ACD/IUPAC Name]
(3-{[(E)-(2-methoxynaphthalen-1-yl)methylidene]amino}phenyl)methanol
Benzenemethanol, 3-[[(1E)-(2-methoxy-1-naphthalenyl)methylene]amino]- [ACD/Index Name]
(3-{[(1E)-(2-methoxy-1-naphthyl)methylene]amino}phenyl)methanol
(3-{[(2-methoxy-1-naphthyl)methylene]amino}phenyl)methanol [ACD/IUPAC Name]
(3-{[(E)-(2-methoxy-1-naphthyl)methylidene]amino}phenyl)methanol
(E)-(3-(((2-methoxynaphthalen-1-yl)methylene)amino)phenyl)methanol
{3-[(1E)-2-(2-methoxynaphthyl)-1-azavinyl]phenyl}methan-1-ol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

TimTec1_002518 [DBID]
ZINC00065465 [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: 523.3±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 83.9±3.0 kJ/mol
    Flash Point: 270.3±27.3 °C
    Index of Refraction: 1.587
    Molar Refractivity: 87.6±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.67
    ACD/LogD (pH 5.5): 3.53
    ACD/BCF (pH 5.5): 284.74
    ACD/KOC (pH 5.5): 1985.55
    ACD/LogD (pH 7.4): 3.54
    ACD/BCF (pH 7.4): 286.15
    ACD/KOC (pH 7.4): 1995.38
    Polar Surface Area: 42 Å2
    Polarizability: 34.7±0.5 10-24cm3
    Surface Tension: 41.3±7.0 dyne/cm
    Molar Volume: 260.5±7.0 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) =  3.54
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  448.65  (Adapted Stein & Brown method)
        Melting Pt (deg C):  169.81  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  2.13E-010  (Modified Grain method)
        Subcooled liquid VP: 6.68E-009 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):  13.05
           log Kow used: 3.54 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  15.272 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Schiff Bases
           Benzyl Alcohols
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   2.29E-011  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  6.257E-012 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.54  (KowWin est)
      Log Kaw used:  -9.029  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  12.569
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.8995
       Biowin2 (Non-Linear Model)     :   0.9036
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.6572  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.6340  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.2189
       Biowin6 (MITI Non-Linear Model):   0.0998
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.1387
     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):  8.91E-007 Pa (6.68E-009 mm Hg)
      Log Koa (Koawin est  ): 12.569
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  3.37 
           Octanol/air (Koa) model:  0.91 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.992 
           Mackay model           :  0.996 
           Octanol/air (Koa) model:  0.986 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 121.9545 E-12 cm3/molecule-sec
          Half-Life =     0.088 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.052 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  1.624E+004
          Log Koc:  4.211 
    
     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 = 1.376 (BCF = 23.79)
           log Kow used: 3.54 (estimated)
    
     Volatilization from Water:
        Henry LC:  2.29E-011 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 4.364E+007  hours   (1.818E+006 days)
        Half-Life from Model Lake : 4.761E+008  hours   (1.984E+007 days)
    
     Removal In Wastewater Treatment:
        Total removal:              13.97  percent
        Total biodegradation:        0.19  percent
        Total sludge adsorption:    13.78  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       0.02            2.1          1000       
       Water     12.9            900          1000       
       Soil      86              1.8e+003     1000       
       Sediment  1.03            8.1e+003     0          
         Persistence Time: 1.59e+003 hr
    
    
    
    
                        

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