ChemSpider 2D Image | 1-((4-methoxyanilino)methyl)-2-naphthol | C18H17NO2

1-((4-methoxyanilino)methyl)-2-naphthol

  • Molecular FormulaC18H17NO2
  • Average mass279.333 Da
  • Monoisotopic mass279.125916 Da
  • ChemSpider ID210549

More details:

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

1-(((4-Methoxyphenyl)amino)methyl)naphthalen-2-ol
1-((4-methoxyanilino)methyl)-2-naphthol
1-{[(4-Methoxyphenyl)amino]methyl}-2-naphthol [ACD/IUPAC Name]
1-{[(4-Methoxyphenyl)amino]methyl}-2-naphthol [German] [ACD/IUPAC Name]
1-{[(4-Méthoxyphényl)amino]méthyl}-2-naphtol [French] [ACD/IUPAC Name]
2-Naphthalenol, 1-[[(4-methoxyphenyl)amino]methyl]- [ACD/Index Name]
76333-26-1 [RN]
1-[(4-methoxyanilino)methyl]naphthalen-2-ol
1-{[(4-METHOXYPHENYL)AMINO]METHYL}NAPHTHALEN-2-OL
6638-24-0 [RN]

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

NCGC00013580 [DBID]
NCI60_004132 [DBID]
NCIStruc1_000437 [DBID]
NCIStruc2_000383 [DBID]
NSC47924 [DBID]
NSC-47924 [DBID]
ZINC01679484 [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: 487.8±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.2±3.0 kJ/mol
Flash Point: 248.8±24.6 °C
Index of Refraction: 1.693
Molar Refractivity: 86.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.44
ACD/LogD (pH 5.5): 3.86
ACD/BCF (pH 5.5): 497.36
ACD/KOC (pH 5.5): 2909.65
ACD/LogD (pH 7.4): 3.88
ACD/BCF (pH 7.4): 523.18
ACD/KOC (pH 7.4): 3060.68
Polar Surface Area: 41 Å2
Polarizability: 34.4±0.5 10-24cm3
Surface Tension: 54.3±3.0 dyne/cm
Molar Volume: 226.1±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) =  3.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  433.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  174.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.39E-009  (Modified Grain method)
    Subcooled liquid VP: 2.28E-007 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):  34.41
       log Kow used: 3.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  23.408 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.03E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.826E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.81  (KowWin est)
  Log Kaw used:  -11.081  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.891
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6285
   Biowin2 (Non-Linear Model)     :   0.5725
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4452  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4531  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0098
   Biowin6 (MITI Non-Linear Model):   0.0207
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2242
 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):  3.04E-005 Pa (2.28E-007 mm Hg)
  Log Koa (Koawin est  ): 14.891
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0987 
       Octanol/air (Koa) model:  191 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.781 
       Mackay model           :  0.888 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 175.4733 E-12 cm3/molecule-sec
      Half-Life =     0.061 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.731 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.834 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.488E+004
      Log Koc:  4.543 

 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 = 2.232 (BCF = 170.6)
       log Kow used: 3.81 (estimated)

 Volatilization from Water:
    Henry LC:  2.03E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.82E+009  hours   (2.009E+008 days)
    Half-Life from Model Lake : 5.259E+010  hours   (2.191E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              22.20  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    21.94  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       8.37e-006       1.46         1000       
   Water     11.2            900          1000       
   Soil      87.1            1.8e+003     1000       
   Sediment  1.69            8.1e+003     0          
     Persistence Time: 1.87e+003 hr

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