ChemSpider 2D Image | N-(2-{1-[3-(2-Isopropyl-5-methylphenoxy)propyl]-1H-benzimidazol-2-yl}ethyl)acetamide | C24H31N3O2

N-(2-{1-[3-(2-Isopropyl-5-methylphenoxy)propyl]-1H-benzimidazol-2-yl}ethyl)acetamide

  • Molecular FormulaC24H31N3O2
  • Average mass393.522 Da
  • Monoisotopic mass393.241638 Da
  • ChemSpider ID2412355

More details:

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

Acetamide, N-[2-[1-[3-[5-methyl-2-(1-methylethyl)phenoxy]propyl]-1H-benzimidazol-2-yl]ethyl]- [ACD/Index Name]
N-(2-{1-[3-(2-Isopropyl-5-methylphenoxy)propyl]-1H-benzimidazol-2-yl}ethyl)acetamid [German] [ACD/IUPAC Name]
N-(2-{1-[3-(2-Isopropyl-5-methylphenoxy)propyl]-1H-benzimidazol-2-yl}ethyl)acetamide [ACD/IUPAC Name]
N-(2-{1-[3-(2-Isopropyl-5-méthylphénoxy)propyl]-1H-benzimidazol-2-yl}éthyl)acétamide [French] [ACD/IUPAC Name]
871547-21-6 [RN]
N-(2-(1-(3-(2-isopropyl-5-methylphenoxy)propyl)-1H-benzo[d]imidazol-2-yl)ethyl)acetamide
N-(2-{1-[3-(2-Isopropyl-5-methyl-phenoxy)-propyl]-1H-benzoimidazol-2-yl}-ethyl)-acetamide
N-[2-(1-{3-[5-methyl-2-(methylethyl)phenoxy]propyl}benzimidazol-2-yl)ethyl]acetamide
N-[2-(1-{3-[5-methyl-2-(propan-2-yl)phenoxy]propyl}-1H-1,3-benzodiazol-2-yl)ethyl]acetamide
N-[2-(1-{3-[5-methyl-2-(propan-2-yl)phenoxy]propyl}-1H-benzimidazol-2-yl)ethyl]acetamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 11136564 [DBID]
ZINC04385683 [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: 635.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 93.9±3.0 kJ/mol
Flash Point: 338.3±31.5 °C
Index of Refraction: 1.576
Molar Refractivity: 117.1±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 5.08
ACD/LogD (pH 5.5): 4.50
ACD/BCF (pH 5.5): 1330.61
ACD/KOC (pH 5.5): 5019.70
ACD/LogD (pH 7.4): 4.77
ACD/BCF (pH 7.4): 2458.40
ACD/KOC (pH 7.4): 9274.28
Polar Surface Area: 56 Å2
Polarizability: 46.4±0.5 10-24cm3
Surface Tension: 39.2±7.0 dyne/cm
Molar Volume: 353.7±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) =  5.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  607.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  262.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.18E-013  (Modified Grain method)
    Subcooled liquid VP: 4.75E-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):  0.06505
       log Kow used: 5.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.07921 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.25E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.393E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.52  (KowWin est)
  Log Kaw used:  -11.593  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.113
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0663
   Biowin2 (Non-Linear Model)     :   0.9836
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9926  (months      )
   Biowin4 (Primary Survey Model) :   3.3569  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0957
   Biowin6 (MITI Non-Linear Model):   0.0275
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9315
 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):  6.33E-009 Pa (4.75E-011 mm Hg)
  Log Koa (Koawin est  ): 17.113
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  474 
       Octanol/air (Koa) model:  3.18E+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 = 183.0590 E-12 cm3/molecule-sec
      Half-Life =     0.058 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.701 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    :  3.152E+005
      Log Koc:  5.499 

 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 = 3.549 (BCF = 3542)
       log Kow used: 5.52 (estimated)

 Volatilization from Water:
    Henry LC:  6.25E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.858E+010  hours   (7.743E+008 days)
    Half-Life from Model Lake : 2.027E+011  hours   (8.447E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              88.53  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    87.78  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       0.00506         1.4          1000       
   Water     4.27            1.44e+003    1000       
   Soil      57.7            2.88e+003    1000       
   Sediment  38              1.3e+004     0          
     Persistence Time: 3.91e+003 hr

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