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Search term: MF = 'C_{24}H_{31}N_{3}O_{3}'
ChemSpider 2D Image | N-(Ethoxymethyl)-N-(2-ethyl-6-methylphenyl)-2-[2-(3-hydroxypropyl)-1H-benzimidazol-1-yl]acetamide | C24H31N3O3

N-(Ethoxymethyl)-N-(2-ethyl-6-methylphenyl)-2-[2-(3-hydroxypropyl)-1H-benzimidazol-1-yl]acetamide

  • Molecular FormulaC24H31N3O3
  • Average mass409.521 Da
  • Monoisotopic mass409.236542 Da
  • ChemSpider ID3001300

More details:

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

1H-Benzimidazole-1-acetamide, N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)-2-(3-hydroxypropyl)- [ACD/Index Name]
N-(Ethoxymethyl)-N-(2-ethyl-6-methylphenyl)-2-[2-(3-hydroxypropyl)-1H-benzimidazol-1-yl]acetamid [German] [ACD/IUPAC Name]
N-(Ethoxymethyl)-N-(2-ethyl-6-methylphenyl)-2-[2-(3-hydroxypropyl)-1H-benzimidazol-1-yl]acetamide [ACD/IUPAC Name]
N-(Éthoxyméthyl)-N-(2-éthyl-6-méthylphényl)-2-[2-(3-hydroxypropyl)-1H-benzimidazol-1-yl]acétamide [French] [ACD/IUPAC Name]
443749-24-4 [RN]
N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)-2-[2-(3-hydroxypropyl)benzimidazol-1-yl]acetamide
N-(ethoxymethyl)-N-(6-ethyl-2-methylphenyl)-2-[2-(3-hydroxypropyl)benzimidazolyl]acetamide

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

ZINC01867803 [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: 629.3±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 97.9±3.0 kJ/mol
    Flash Point: 334.4±31.5 °C
    Index of Refraction: 1.579
    Molar Refractivity: 119.0±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 0
    ACD/LogP: 4.26
    ACD/LogD (pH 5.5): 2.99
    ACD/BCF (pH 5.5): 108.51
    ACD/KOC (pH 5.5): 977.83
    ACD/LogD (pH 7.4): 3.02
    ACD/BCF (pH 7.4): 115.99
    ACD/KOC (pH 7.4): 1045.21
    Polar Surface Area: 68 Å2
    Polarizability: 47.2±0.5 10-24cm3
    Surface Tension: 42.3±7.0 dyne/cm
    Molar Volume: 357.9±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) =  4.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  617.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  267.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.14E-017  (Modified Grain method)
    Subcooled liquid VP: 4.18E-014 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):  0.4476
       log Kow used: 4.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  37.816 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.79E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.100E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.42  (KowWin est)
  Log Kaw used:  -13.708  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.128
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7381
   Biowin2 (Non-Linear Model)     :   0.3328
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1667  (months      )
   Biowin4 (Primary Survey Model) :   3.3764  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0185
   Biowin6 (MITI Non-Linear Model):   0.0118
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1688
 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):  5.57E-012 Pa (4.18E-014 mm Hg)
  Log Koa (Koawin est  ): 18.128
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.38E+005 
       Octanol/air (Koa) model:  3.3E+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 = 146.1917 E-12 cm3/molecule-sec
      Half-Life =     0.073 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.878 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    :  842.3
      Log Koc:  2.925 

 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 = 2.055 (BCF = 113.4)
       log Kow used: 4.42 (estimated)

 Volatilization from Water:
    Henry LC:  4.79E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.474E+012  hours   (1.031E+011 days)
    Half-Life from Model Lake : 2.698E+013  hours   (1.124E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              51.76  percent
    Total biodegradation:        0.49  percent
    Total sludge adsorption:    51.27  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       0.0277          1.76         1000       
   Water     10.5            1.44e+003    1000       
   Soil      80.9            2.88e+003    1000       
   Sediment  8.57            1.3e+004     0          
     Persistence Time: 2.14e+003 hr

    Click to predict properties on the Chemicalize site


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