ChemSpider 2D Image | N-(2,6-Diethylphenyl)-N-(methoxymethyl)-2-(2-methyl-1H-benzimidazol-1-yl)acetamide | C22H27N3O2

N-(2,6-Diethylphenyl)-N-(methoxymethyl)-2-(2-methyl-1H-benzimidazol-1-yl)acetamide

  • Molecular FormulaC22H27N3O2
  • Average mass365.469 Da
  • Monoisotopic mass365.210327 Da
  • ChemSpider ID953849

More details:






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

1H-Benzimidazole-1-acetamide, N-(2,6-diethylphenyl)-N-(methoxymethyl)-2-methyl- [ACD/Index Name]
N-(2,6-Diethylphenyl)-N-(methoxymethyl)-2-(2-methyl-1H-benzimidazol-1-yl)acetamid [German] [ACD/IUPAC Name]
N-(2,6-Diethylphenyl)-N-(methoxymethyl)-2-(2-methyl-1H-benzimidazol-1-yl)acetamide [ACD/IUPAC Name]
N-(2,6-Diéthylphényl)-N-(méthoxyméthyl)-2-(2-méthyl-1H-benzimidazol-1-yl)acétamide [French] [ACD/IUPAC Name]
305346-93-4 [RN]
AC1LM134
AGN-PC-0K0SRD
CHEMBL1401939
HMS1796C05
MFCD01932561
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 01341613 [DBID]
EU-0037591 [DBID]
NCGC00098508-01 [DBID]
ZINC00857494 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 567.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 85.2±3.0 kJ/mol
Flash Point: 297.1±30.1 °C
Index of Refraction: 1.578
Molar Refractivity: 108.8±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.67
ACD/LogD (pH 5.5): 4.16
ACD/BCF (pH 5.5): 835.90
ACD/KOC (pH 5.5): 4170.46
ACD/LogD (pH 7.4): 4.21
ACD/BCF (pH 7.4): 928.14
ACD/KOC (pH 7.4): 4630.66
Polar Surface Area: 47 Å2
Polarizability: 43.1±0.5 10-24cm3
Surface Tension: 39.6±7.0 dyne/cm
Molar Volume: 327.7±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) =  4.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  550.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  236.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.39E-012  (Modified Grain method)
    Subcooled liquid VP: 1.41E-009 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):  0.3236
       log Kow used: 4.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.8463 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.43E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.098E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.90  (KowWin est)
  Log Kaw used:  -9.517  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.417
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6004
   Biowin2 (Non-Linear Model)     :   0.2336
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1041  (months      )
   Biowin4 (Primary Survey Model) :   3.3105  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1594
   Biowin6 (MITI Non-Linear Model):   0.0044
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4591
 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):  1.88E-007 Pa (1.41E-009 mm Hg)
  Log Koa (Koawin est  ): 14.417
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  16 
       Octanol/air (Koa) model:  64.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 139.6393 E-12 cm3/molecule-sec
      Half-Life =     0.077 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.919 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4438
      Log Koc:  3.647 

 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 = 3.076 (BCF = 1192)
       log Kow used: 4.90 (estimated)

 Volatilization from Water:
    Henry LC:  7.43E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.506E+008  hours   (6.277E+006 days)
    Half-Life from Model Lake : 1.643E+009  hours   (6.848E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              74.28  percent
    Total biodegradation:        0.65  percent
    Total sludge adsorption:    73.63  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       0.0164          1.84         1000       
   Water     7.78            1.44e+003    1000       
   Soil      73.2            2.88e+003    1000       
   Sediment  19              1.3e+004     0          
     Persistence Time: 2.71e+003 hr




                    

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