ChemSpider 2D Image | N-(2-{1-[4-(2-Isopropyl-5-methylphenoxy)butyl]-1H-benzimidazol-2-yl}ethyl)acetamide | C25H33N3O2

N-(2-{1-[4-(2-Isopropyl-5-methylphenoxy)butyl]-1H-benzimidazol-2-yl}ethyl)acetamide

  • Molecular FormulaC25H33N3O2
  • Average mass407.548 Da
  • Monoisotopic mass407.257263 Da
  • ChemSpider ID3941801

More details:

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

Acetamide, N-[2-[1-[4-[5-methyl-2-(1-methylethyl)phenoxy]butyl]-1H-benzimidazol-2-yl]ethyl]- [ACD/Index Name]
N-(2-{1-[4-(2-Isopropyl-5-methylphenoxy)butyl]-1H-benzimidazol-2-yl}ethyl)acetamid [German] [ACD/IUPAC Name]
N-(2-{1-[4-(2-Isopropyl-5-methylphenoxy)butyl]-1H-benzimidazol-2-yl}ethyl)acetamide [ACD/IUPAC Name]
N-(2-{1-[4-(2-Isopropyl-5-méthylphénoxy)butyl]-1H-benzimidazol-2-yl}éthyl)acétamide [French] [ACD/IUPAC Name]
871673-00-6 [RN]
N-(2-{1-[4-(2-Isopropyl-5-methyl-phenoxy)-butyl]-1H-benzoimidazol-2-yl}-ethyl)-acetamide
N-[2-(1-{4-[5-methyl-2-(methylethyl)phenoxy]butyl}benzimidazol-2-yl)ethyl]acetamide
N-[2-(1-{4-[5-methyl-2-(propan-2-yl)phenoxy]butyl}-1H-benzimidazol-2-yl)ethyl]acetamide
N-[2-[1-[4-(5-methyl-2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]ethyl]acetamide

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

ZINC05235823 [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: 643.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 94.9±3.0 kJ/mol
Flash Point: 342.8±31.5 °C
Index of Refraction: 1.572
Molar Refractivity: 121.7±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 5.46
ACD/LogD (pH 5.5): 4.47
ACD/BCF (pH 5.5): 1213.55
ACD/KOC (pH 5.5): 4522.70
ACD/LogD (pH 7.4): 4.79
ACD/BCF (pH 7.4): 2557.39
ACD/KOC (pH 7.4): 9530.93
Polar Surface Area: 56 Å2
Polarizability: 48.2±0.5 10-24cm3
Surface Tension: 38.9±7.0 dyne/cm
Molar Volume: 369.8±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) =  6.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  618.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  268.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.03E-014  (Modified Grain method)
    Subcooled liquid VP: 2.36E-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):  0.02027
       log Kow used: 6.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.023821 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.30E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.331E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.01  (KowWin est)
  Log Kaw used:  -11.469  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.479
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0596
   Biowin2 (Non-Linear Model)     :   0.9800
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9616  (months      )
   Biowin4 (Primary Survey Model) :   3.3367  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1034
   Biowin6 (MITI Non-Linear Model):   0.0282
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9055
 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):  3.15E-009 Pa (2.36E-011 mm Hg)
  Log Koa (Koawin est  ): 17.479
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  953 
       Octanol/air (Koa) model:  7.4E+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 = 184.4720 E-12 cm3/molecule-sec
      Half-Life =     0.058 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.696 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    :  5.814E+005
      Log Koc:  5.764 

 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 = 3.927 (BCF = 8460)
       log Kow used: 6.01 (estimated)

 Volatilization from Water:
    Henry LC:  8.3E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.424E+010  hours   (5.934E+008 days)
    Half-Life from Model Lake : 1.554E+011  hours   (6.473E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              92.20  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.43  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       0.00783         1.39         1000       
   Water     2.66            1.44e+003    1000       
   Soil      44.2            2.88e+003    1000       
   Sediment  53.1            1.3e+004     0          
     Persistence Time: 4.45e+003 hr

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