ChemSpider 2D Image | 2-Methoxy-N-{1-[1-(2-methyl-2-propen-1-yl)-1H-benzimidazol-2-yl]ethyl}acetamide | C16H21N3O2

2-Methoxy-N-{1-[1-(2-methyl-2-propen-1-yl)-1H-benzimidazol-2-yl]ethyl}acetamide

  • Molecular FormulaC16H21N3O2
  • Average mass287.357 Da
  • Monoisotopic mass287.163391 Da
  • ChemSpider ID3940751

More details:






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

2-Methoxy-N-{1-[1-(2-methyl-2-propen-1-yl)-1H-benzimidazol-2-yl]ethyl}acetamid [German] [ACD/IUPAC Name]
2-Methoxy-N-{1-[1-(2-methyl-2-propen-1-yl)-1H-benzimidazol-2-yl]ethyl}acetamide [ACD/IUPAC Name]
2-Méthoxy-N-{1-[1-(2-méthyl-2-propén-1-yl)-1H-benzimidazol-2-yl]éthyl}acétamide [French] [ACD/IUPAC Name]
Acetamide, 2-methoxy-N-[1-[1-(2-methyl-2-propen-1-yl)-1H-benzimidazol-2-yl]ethyl]- [ACD/Index Name]
2-methoxy-N-{[1-(2-methylprop-2-enyl)benzimidazol-2-yl]ethyl}acetamide
2-methoxy-N-{1-[1-(2-methylprop-2-en-1-yl)-1H-benzimidazol-2-yl]ethyl}acetamide

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

IFLab1_002647 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 495.1±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.3±3.0 kJ/mol
Flash Point: 253.2±27.3 °C
Index of Refraction: 1.566
Molar Refractivity: 82.8±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.77
ACD/LogD (pH 5.5): 2.29
ACD/BCF (pH 5.5): 31.57
ACD/KOC (pH 5.5): 395.94
ACD/LogD (pH 7.4): 2.35
ACD/BCF (pH 7.4): 36.21
ACD/KOC (pH 7.4): 454.11
Polar Surface Area: 56 Å2
Polarizability: 32.8±0.5 10-24cm3
Surface Tension: 38.3±7.0 dyne/cm
Molar Volume: 253.7±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) =  2.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  495.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.7E-010  (Modified Grain method)
    Subcooled liquid VP: 3.48E-008 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):  147.9
       log Kow used: 2.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3590.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.52E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.459E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.33  (KowWin est)
  Log Kaw used:  -10.574  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.904
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4735
   Biowin2 (Non-Linear Model)     :   0.1406
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5013  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6288  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1209
   Biowin6 (MITI Non-Linear Model):   0.0365
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6715
 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):  4.64E-006 Pa (3.48E-008 mm Hg)
  Log Koa (Koawin est  ): 12.904
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.647 
       Octanol/air (Koa) model:  1.97 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.959 
       Mackay model           :  0.981 
       Octanol/air (Koa) model:  0.994 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 156.6027 E-12 cm3/molecule-sec
      Half-Life =     0.068 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.820 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 0.97 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  614.8
      Log Koc:  2.789 

 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 = 1.096 (BCF = 12.49)
       log Kow used: 2.33 (estimated)

 Volatilization from Water:
    Henry LC:  6.52E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.522E+009  hours   (6.343E+007 days)
    Half-Life from Model Lake : 1.661E+010  hours   (6.919E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.69  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.60  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       0.000205        1.53         1000       
   Water     17.9            900          1000       
   Soil      81.9            1.8e+003     1000       
   Sediment  0.11            8.1e+003     0          
     Persistence Time: 1.58e+003 hr




                    

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