ChemSpider 2D Image | 1-[({1-[2-(1-Piperidinyl)ethyl]-1H-benzimidazol-2-yl}amino)methyl]-2-naphthol | C25H28N4O

1-[({1-[2-(1-Piperidinyl)ethyl]-1H-benzimidazol-2-yl}amino)methyl]-2-naphthol

  • Molecular FormulaC25H28N4O
  • Average mass400.516 Da
  • Monoisotopic mass400.226318 Da
  • ChemSpider ID1232097

More details:

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

1-((1-(2-(piperidin-1-yl)ethyl)-1H-benzo[d]imidazol-2-ylamino)methyl)naphthalen-2-ol
1-[({1-[2-(1-Piperidinyl)ethyl]-1H-benzimidazol-2-yl}amino)methyl]-2-naphthol [ACD/IUPAC Name]
1-[({1-[2-(1-Piperidinyl)ethyl]-1H-benzimidazol-2-yl}amino)methyl]-2-naphthol [German] [ACD/IUPAC Name]
1-[({1-[2-(1-Pipéridinyl)éthyl]-1H-benzimidazol-2-yl}amino)méthyl]-2-naphtol [French] [ACD/IUPAC Name]
2-Naphthalenol, 1-[[[1-[2-(1-piperidinyl)ethyl]-1H-benzimidazol-2-yl]amino]methyl]- [ACD/Index Name]
1-[({1-[2-(piperidin-1-yl)ethyl]-1H-benzimidazol-2-yl}amino)methyl]naphthalen-2-ol

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

Density: 1.3±0.1 g/cm3
Boiling Point: 639.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 97.8±3.0 kJ/mol
Flash Point: 340.4±34.3 °C
Index of Refraction: 1.671
Molar Refractivity: 119.9±0.5 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.20
ACD/LogD (pH 5.5): 1.43
ACD/BCF (pH 5.5): 1.12
ACD/KOC (pH 5.5): 4.18
ACD/LogD (pH 7.4): 3.07
ACD/BCF (pH 7.4): 49.06
ACD/KOC (pH 7.4): 183.84
Polar Surface Area: 53 Å2
Polarizability: 47.5±0.5 10-24cm3
Surface Tension: 51.6±7.0 dyne/cm
Molar Volume: 320.5±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) =  5.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  620.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  269.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.11E-015  (Modified Grain method)
    Subcooled liquid VP: 1.49E-012 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):  0.3774
       log Kow used: 5.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  25.021 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.38E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.343E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.13  (KowWin est)
  Log Kaw used:  -15.860  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.990
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2337
   Biowin2 (Non-Linear Model)     :   0.0027
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9807  (months      )
   Biowin4 (Primary Survey Model) :   2.9132  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4338
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9456
 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):  1.99E-010 Pa (1.49E-012 mm Hg)
  Log Koa (Koawin est  ): 20.990
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.51E+004 
       Octanol/air (Koa) model:  2.4E+008 
   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 = 312.2662 E-12 cm3/molecule-sec
      Half-Life =     0.034 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.662 Min
   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    :  1.064E+007
      Log Koc:  7.027 

 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 = 3.253 (BCF = 1790)
       log Kow used: 5.13 (estimated)

 Volatilization from Water:
    Henry LC:  3.38E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.467E+014  hours   (1.444E+013 days)
    Half-Life from Model Lake : 3.782E+015  hours   (1.576E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              81.42  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    80.72  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       1.4e-005        0.822        1000       
   Water     5.63            1.44e+003    1000       
   Soil      71.6            2.88e+003    1000       
   Sediment  22.8            1.3e+004     0          
     Persistence Time: 3.67e+003 hr

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