ChemSpider 2D Image | N-(2-{1-[3-(1-Naphthyloxy)propyl]-1H-benzimidazol-2-yl}ethyl)acetamide | C24H25N3O2

N-(2-{1-[3-(1-Naphthyloxy)propyl]-1H-benzimidazol-2-yl}ethyl)acetamide

  • Molecular FormulaC24H25N3O2
  • Average mass387.474 Da
  • Monoisotopic mass387.194672 Da
  • ChemSpider ID2412359

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

Acetamide, N-[2-[1-[3-(1-naphthalenyloxy)propyl]-1H-benzimidazol-2-yl]ethyl]- [ACD/Index Name]
N-(2-{1-[3-(1-Naphthyloxy)propyl]-1H-benzimidazol-2-yl}ethyl)acetamid [German] [ACD/IUPAC Name]
N-(2-{1-[3-(1-Naphthyloxy)propyl]-1H-benzimidazol-2-yl}ethyl)acetamide [ACD/IUPAC Name]
N-(2-{1-[3-(1-Naphtyloxy)propyl]-1H-benzimidazol-2-yl}éthyl)acétamide [French] [ACD/IUPAC Name]
876883-68-0 [RN]
N-(2-(1-(3-(naphthalen-1-yloxy)propyl)-1H-benzo[d]imidazol-2-yl)ethyl)acetamide
N-(2-{1-[3-(naphthalen-1-yloxy)propyl]-1H-1,3-benzodiazol-2-yl}ethyl)acetamide
N-(2-{1-[3-(naphthalen-1-yloxy)propyl]-1H-benzimidazol-2-yl}ethyl)acetamide
N-(2-{1-[3-(Naphthalen-1-yloxy)-propyl]-1H-benzoimidazol-2-yl}-ethyl)-acetamide
N-[2-[1-(3-naphthalen-1-yloxypropyl)benzimidazol-2-yl]ethyl]acetamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 11136568 [DBID]
ZINC02431143 [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: 685.2±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 100.5±3.0 kJ/mol
    Flash Point: 368.2±27.3 °C
    Index of Refraction: 1.620
    Molar Refractivity: 115.1±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 4.51
    ACD/LogD (pH 5.5): 4.24
    ACD/BCF (pH 5.5): 780.19
    ACD/KOC (pH 5.5): 3098.33
    ACD/LogD (pH 7.4): 4.66
    ACD/BCF (pH 7.4): 2031.86
    ACD/KOC (pH 7.4): 8069.05
    Polar Surface Area: 56 Å2
    Polarizability: 45.6±0.5 10-24cm3
    Surface Tension: 45.8±7.0 dyne/cm
    Molar Volume: 327.8±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) =  4.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  638.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  277.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.16E-014  (Modified Grain method)
    Subcooled liquid VP: 7.07E-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):  0.02799
       log Kow used: 4.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.10988 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.84E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.113E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.69  (KowWin est)
  Log Kaw used:  -12.935  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.625
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9598
   Biowin2 (Non-Linear Model)     :   0.9536
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1557  (months      )
   Biowin4 (Primary Survey Model) :   3.5027  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1140
   Biowin6 (MITI Non-Linear Model):   0.0288
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7009
 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):  9.43E-010 Pa (7.07E-012 mm Hg)
  Log Koa (Koawin est  ): 17.625
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.18E+003 
       Octanol/air (Koa) model:  1.04E+005 
   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 = 223.6385 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.574 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  4.376E+005
      Log Koc:  5.641 

 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 = 2.912 (BCF = 817)
       log Kow used: 4.69 (estimated)

 Volatilization from Water:
    Henry LC:  2.84E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.058E+011  hours   (1.691E+010 days)
    Half-Life from Model Lake : 4.427E+012  hours   (1.845E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              65.52  percent
    Total biodegradation:        0.59  percent
    Total sludge adsorption:    64.93  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       0.00268         1.15         1000       
   Water     7.56            1.44e+003    1000       
   Soil      80.9            2.88e+003    1000       
   Sediment  11.5            1.3e+004     0          
     Persistence Time: 3.02e+003 hr

    Click to predict properties on the Chemicalize site


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