ChemSpider 2D Image | 2,2-Dimethyl-N-(2-{1-[2-(1-naphthyloxy)ethyl]-1H-benzimidazol-2-yl}ethyl)propanamide | C26H29N3O2

2,2-Dimethyl-N-(2-{1-[2-(1-naphthyloxy)ethyl]-1H-benzimidazol-2-yl}ethyl)propanamide

  • Molecular FormulaC26H29N3O2
  • Average mass415.527 Da
  • Monoisotopic mass415.225983 Da
  • ChemSpider ID4991044

More details:

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

2,2-Dimethyl-N-(2-{1-[2-(1-naphthyloxy)ethyl]-1H-benzimidazol-2-yl}ethyl)propanamid [German] [ACD/IUPAC Name]
2,2-Dimethyl-N-(2-{1-[2-(1-naphthyloxy)ethyl]-1H-benzimidazol-2-yl}ethyl)propanamide [ACD/IUPAC Name]
2,2-Diméthyl-N-(2-{1-[2-(1-naphtyloxy)éthyl]-1H-benzimidazol-2-yl}éthyl)propanamide [French] [ACD/IUPAC Name]
Propanamide, 2,2-dimethyl-N-[2-[1-[2-(1-naphthalenyloxy)ethyl]-1H-benzimidazol-2-yl]ethyl]- [ACD/Index Name]
2,2-dimethyl-N-(2-{1-[2-(naphthalen-1-yloxy)ethyl]-1H-benzimidazol-2-yl}ethyl)propanamide
2,2-Dimethyl-N-(2-{1-[2-(naphthalen-1-yloxy)-ethyl]-1H-benzoimidazol-2-yl}-ethyl)-propionamide
2,2-dimethyl-N-[2-[1-(2-naphthalen-1-yloxyethyl)benzimidazol-2-yl]ethyl]propanamide
2,2-dimethyl-N-{2-[1-(2-naphthyloxyethyl)benzimidazol-2-yl]ethyl}propanamide

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

ASN 11136530 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 676.5±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 99.3±3.0 kJ/mol
Flash Point: 362.9±27.3 °C
Index of Refraction: 1.601
Molar Refractivity: 124.5±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 5.41
ACD/LogD (pH 5.5): 4.89
ACD/BCF (pH 5.5): 2506.70
ACD/KOC (pH 5.5): 7484.08
ACD/LogD (pH 7.4): 5.23
ACD/BCF (pH 7.4): 5571.66
ACD/KOC (pH 7.4): 16634.92
Polar Surface Area: 56 Å2
Polarizability: 49.3±0.5 10-24cm3
Surface Tension: 42.8±7.0 dyne/cm
Molar Volume: 363.5±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) =  5.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  650.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  282.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.88E-015  (Modified Grain method)
    Subcooled liquid VP: 3.49E-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):  0.003383
       log Kow used: 5.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.024457 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.01E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.887E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.56  (KowWin est)
  Log Kaw used:  -12.689  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.249
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7625
   Biowin2 (Non-Linear Model)     :   0.7113
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8816  (months      )
   Biowin4 (Primary Survey Model) :   3.3088  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0496
   Biowin6 (MITI Non-Linear Model):   0.0131
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2203
 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):  4.65E-010 Pa (3.49E-012 mm Hg)
  Log Koa (Koawin est  ): 18.249
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.45E+003 
       Octanol/air (Koa) model:  4.36E+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 = 223.2270 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.575 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    :  1.045E+006
      Log Koc:  6.019 

 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 = 3.583 (BCF = 3828)
       log Kow used: 5.56 (estimated)

 Volatilization from Water:
    Henry LC:  5.01E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.382E+011  hours   (9.926E+009 days)
    Half-Life from Model Lake : 2.599E+012  hours   (1.083E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              88.99  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.24  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       0.00545         1.15         1000       
   Water     4.19            1.44e+003    1000       
   Soil      55.6            2.88e+003    1000       
   Sediment  40.2            1.3e+004     0          
     Persistence Time: 3.86e+003 hr

Click to predict properties on the Chemicalize site


Advertisement