ChemSpider 2D Image | 1-[[(1-methyl-2-benzimidazolyl)amino]methyl]-2-naphthalenol | C19H17N3O

1-[[(1-methyl-2-benzimidazolyl)amino]methyl]-2-naphthalenol

  • Molecular FormulaC19H17N3O
  • Average mass303.358 Da
  • Monoisotopic mass303.137177 Da
  • ChemSpider ID688657

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

1-[[(1-methyl-2-benzimidazolyl)amino]methyl]-2-naphthalenol
1-{[(1-Methyl-1H-benzimidazol-2-yl)amino]methyl}-2-naphthol [ACD/IUPAC Name]
1-{[(1-Methyl-1H-benzimidazol-2-yl)amino]methyl}-2-naphthol [German] [ACD/IUPAC Name]
1-{[(1-Méthyl-1H-benzimidazol-2-yl)amino]méthyl}-2-naphtol [French] [ACD/IUPAC Name]
2-Naphthalenol, 1-[[(1-methyl-1H-benzimidazol-2-yl)amino]methyl]- [ACD/Index Name]
1-[(1-Methyl-1H-benzoimidazol-2-ylamino)-methyl]-naphthalen-2-ol
1-[[(1-methylbenzimidazol-2-yl)amino]methyl]-2-naphthol
1-[[(1-methylbenzimidazol-2-yl)amino]methyl]naphthalen-2-ol
1-{[(1-methyl-1H-3,1-benzimidazol-3-ium-2-yl)amino]methyl}naphthalen-2-olate
1-{[(1-methyl-1H-benzimidazol-2-yl)amino]methyl}naphthalen-2-ol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

EU-0042418 [DBID]
MLS000530675 [DBID]
SMR000135653 [DBID]
ZINC00285498 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 559.8±52.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 87.4±3.0 kJ/mol
    Flash Point: 292.3±30.7 °C
    Index of Refraction: 1.676
    Molar Refractivity: 90.6±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.79
    ACD/LogD (pH 5.5): 3.07
    ACD/BCF (pH 5.5): 74.66
    ACD/KOC (pH 5.5): 405.42
    ACD/LogD (pH 7.4): 3.99
    ACD/BCF (pH 7.4): 613.10
    ACD/KOC (pH 7.4): 3329.30
    Polar Surface Area: 50 Å2
    Polarizability: 35.9±0.5 10-24cm3
    Surface Tension: 49.9±7.0 dyne/cm
    Molar Volume: 241.0±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) =  4.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  529.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  226.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.93E-012  (Modified Grain method)
    Subcooled liquid VP: 5.64E-010 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):  1.146
       log Kow used: 4.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  52.512 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.98E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.369E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.08  (KowWin est)
  Log Kaw used:  -12.691  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.771
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4852
   Biowin2 (Non-Linear Model)     :   0.0913
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4502  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3414  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2569
   Biowin6 (MITI Non-Linear Model):   0.0028
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4022
 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):  7.52E-008 Pa (5.64E-010 mm Hg)
  Log Koa (Koawin est  ): 16.771
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  39.9 
       Octanol/air (Koa) model:  1.45E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 208.9622 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.614 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.23E+005
      Log Koc:  5.509 

 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 = 2.438 (BCF = 274.2)
       log Kow used: 4.08 (estimated)

 Volatilization from Water:
    Henry LC:  4.98E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.048E+011  hours   (8.532E+009 days)
    Half-Life from Model Lake : 2.234E+012  hours   (9.308E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              33.85  percent
    Total biodegradation:        0.35  percent
    Total sludge adsorption:    33.50  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       8.38e-005       1.23         1000       
   Water     10.8            900          1000       
   Soil      86.1            1.8e+003     1000       
   Sediment  3.08            8.1e+003     0          
     Persistence Time: 1.9e+003 hr

    Click to predict properties on the Chemicalize site


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