ChemSpider 2D Image | 2-(2-Isopropyl-5-methylphenoxy)-N-[1-methyl-2-(1-pyrrolidinylmethyl)-1H-benzimidazol-5-yl]acetamide | C25H32N4O2

2-(2-Isopropyl-5-methylphenoxy)-N-[1-methyl-2-(1-pyrrolidinylmethyl)-1H-benzimidazol-5-yl]acetamide

  • Molecular FormulaC25H32N4O2
  • Average mass420.547 Da
  • Monoisotopic mass420.252533 Da
  • ChemSpider ID7828912

More details:

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

2-(2-Isopropyl-5-methylphenoxy)-N-[1-methyl-2-(1-pyrrolidinylmethyl)-1H-benzimidazol-5-yl]acetamid [German] [ACD/IUPAC Name]
2-(2-Isopropyl-5-methylphenoxy)-N-[1-methyl-2-(1-pyrrolidinylmethyl)-1H-benzimidazol-5-yl]acetamide [ACD/IUPAC Name]
2-(2-Isopropyl-5-méthylphénoxy)-N-[1-méthyl-2-(1-pyrrolidinylméthyl)-1H-benzimidazol-5-yl]acétamide [French] [ACD/IUPAC Name]
2-(2-Isopropyl-5-methylphenoxy)-N-[1-methyl-2-(pyrrolidin-1-ylmethyl)-1H-benzimidazol-5-yl]acetamide
Acetamide, 2-[5-methyl-2-(1-methylethyl)phenoxy]-N-[1-methyl-2-(1-pyrrolidinylmethyl)-1H-benzimidazol-5-yl]- [ACD/Index Name]
2-(2-Isopropyl-5-methyl-phenoxy)-N-(1-methyl-2-pyrrolidin-1-ylmethyl-1H-benzoimidazol-5-yl)-acetamid e
2-(5-methyl-2-propan-2-ylphenoxy)-N-[1-methyl-2-(pyrrolidin-1-ylmethyl)benzimidazol-5-yl]acetamide
2-[5-methyl-2-(propan-2-yl)phenoxy]-N-[1-methyl-2-(pyrrolidin-1-ylmethyl)-1H-benzimidazol-5-yl]acetamide
898924-62-4 [RN]
AGN-PC-0MTEW5
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000554713 [DBID]
SMR000146830 [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: 660.4±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 97.2±3.0 kJ/mol
    Flash Point: 353.2±31.5 °C
    Index of Refraction: 1.617
    Molar Refractivity: 123.1±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 4.98
    ACD/LogD (pH 5.5): 1.58
    ACD/BCF (pH 5.5): 1.89
    ACD/KOC (pH 5.5): 8.28
    ACD/LogD (pH 7.4): 3.07
    ACD/BCF (pH 7.4): 58.99
    ACD/KOC (pH 7.4): 258.09
    Polar Surface Area: 59 Å2
    Polarizability: 48.8±0.5 10-24cm3
    Surface Tension: 43.3±7.0 dyne/cm
    Molar Volume: 352.0±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) =  4.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  639.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  277.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.06E-014  (Modified Grain method)
    Subcooled liquid VP: 6.59E-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):  0.1527
       log Kow used: 4.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.3024 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.50E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.841E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.89  (KowWin est)
  Log Kaw used:  -13.991  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.881
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7935
   Biowin2 (Non-Linear Model)     :   0.7125
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7530  (months      )
   Biowin4 (Primary Survey Model) :   3.0985  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1471
   Biowin6 (MITI Non-Linear Model):   0.0035
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3545
 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):  8.79E-010 Pa (6.59E-012 mm Hg)
  Log Koa (Koawin est  ): 18.881
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.41E+003 
       Octanol/air (Koa) model:  1.87E+006 
   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 = 278.8682 E-12 cm3/molecule-sec
      Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.616 Min
   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    :  5.689E+005
      Log Koc:  5.755 

 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 = 3.064 (BCF = 1158)
       log Kow used: 4.89 (estimated)

 Volatilization from Water:
    Henry LC:  2.5E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.803E+012  hours   (2.001E+011 days)
    Half-Life from Model Lake : 5.239E+013  hours   (2.183E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              73.92  percent
    Total biodegradation:        0.65  percent
    Total sludge adsorption:    73.26  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       0.000266        0.92         1000       
   Water     6.6             1.44e+003    1000       
   Soil      77.6            2.88e+003    1000       
   Sediment  15.8            1.3e+004     0          
     Persistence Time: 3.35e+003 hr

    Click to predict properties on the Chemicalize site


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