ChemSpider 2D Image | CHEMBRDG-BB 6571942 | C18H15N3O

CHEMBRDG-BB 6571942

  • Molecular FormulaC18H15N3O
  • Average mass289.331 Da
  • Monoisotopic mass289.121521 Da
  • ChemSpider ID688656

More details:

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

1-(((1H-Benzo[d]imidazol-2-yl)amino)methyl)naphthalen-2-ol
1-[(1H-1,3-benzodiazol-2-ylamino)methyl]naphthalen-2-ol
1-[(1H-Benzimidazol-2-ylamino)methyl]-2-naphthol [ACD/IUPAC Name]
1-[(1H-Benzimidazol-2-ylamino)methyl]-2-naphthol [German] [ACD/IUPAC Name]
1-[(1H-Benzimidazol-2-ylamino)méthyl]-2-naphtol [French] [ACD/IUPAC Name]
1-{[(1H-1,3-benzodiazol-2-yl)amino]methyl}naphthalen-2-ol
2-Naphthalenol, 1-[(1H-benzimidazol-2-ylamino)methyl]- [ACD/Index Name]
330836-35-6 [RN]
CHEMBRDG-BB 6571942
1-[(1H-3,1-benzimidazol-3-ium-2-ylamino)methyl]naphthalen-2-olate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 03020260 [DBID]
ZINC00285497 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 578.1±52.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 89.7±3.0 kJ/mol
    Flash Point: 303.4±30.7 °C
    Index of Refraction: 1.820
    Molar Refractivity: 90.4±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 3
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.67
    ACD/LogD (pH 5.5): 2.59
    ACD/BCF (pH 5.5): 28.76
    ACD/KOC (pH 5.5): 179.10
    ACD/LogD (pH 7.4): 3.68
    ACD/BCF (pH 7.4): 354.13
    ACD/KOC (pH 7.4): 2205.34
    Polar Surface Area: 61 Å2
    Polarizability: 35.9±0.5 10-24cm3
    Surface Tension: 76.6±3.0 dyne/cm
    Molar Volume: 207.8±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) =  3.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  556.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  239.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.61E-013  (Modified Grain method)
    Subcooled liquid VP: 9.5E-011 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):  4.055
       log Kow used: 3.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  104.95 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.33E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.328E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.53  (KowWin est)
  Log Kaw used:  -14.021  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.551
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4919
   Biowin2 (Non-Linear Model)     :   0.1093
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4812  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3616  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2156
   Biowin6 (MITI Non-Linear Model):   0.0041
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3226
 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):  1.27E-008 Pa (9.5E-011 mm Hg)
  Log Koa (Koawin est  ): 17.551
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  237 
       Octanol/air (Koa) model:  8.73E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 208.8262 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.615 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.914E+005
      Log Koc:  5.282 

 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 = 2.017 (BCF = 103.9)
       log Kow used: 3.53 (estimated)

 Volatilization from Water:
    Henry LC:  2.33E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.274E+012  hours   (1.781E+011 days)
    Half-Life from Model Lake : 4.663E+013  hours   (1.943E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              13.73  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.54  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       2.57e-005       1.23         1000       
   Water     11.6            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.899           8.1e+003     0          
     Persistence Time: 1.84e+003 hr

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