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ChemSpider 2D Image | N-[2-(1-Allyl-1H-benzimidazol-2-yl)ethyl]-2,2-dimethylpropanamide | C17H23N3O

N-[2-(1-Allyl-1H-benzimidazol-2-yl)ethyl]-2,2-dimethylpropanamide

  • Molecular FormulaC17H23N3O
  • Average mass285.384 Da
  • Monoisotopic mass285.184113 Da
  • ChemSpider ID656962

More details:






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

N-[2-(1-Allyl-1H-benzimidazol-2-yl)ethyl]-2,2-dimethylpropanamid [German] [ACD/IUPAC Name]
N-[2-(1-Allyl-1H-benzimidazol-2-yl)ethyl]-2,2-dimethylpropanamide [ACD/IUPAC Name]
N-[2-(1-Allyl-1H-benzimidazol-2-yl)éthyl]-2,2-diméthylpropanamide [French] [ACD/IUPAC Name]
Propanamide, 2,2-dimethyl-N-[2-[1-(2-propen-1-yl)-1H-benzimidazol-2-yl]ethyl]- [ACD/Index Name]
2,2-dimethyl-N-[2-(1-prop-2-enylbenzimidazol-2-yl)ethyl]propanamide
2,2-dimethyl-N-{2-[1-(prop-2-en-1-yl)-1H-benzimidazol-2-yl]ethyl}propanamide
850923-15-8 [RN]
C17H23N3O
N-[2-(1-Allyl-1H-benzoimidazol-2-yl)-ethyl]-2,2-dimethyl-propionamide

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

IFLab1_002481 [DBID]
MLS000086644 [DBID]
SMR000022698 [DBID]
ZINC00201067 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 503.7±43.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.3±3.0 kJ/mol
Flash Point: 258.5±28.2 °C
Index of Refraction: 1.557
Molar Refractivity: 86.5±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.09
ACD/LogD (pH 5.5): 2.91
ACD/BCF (pH 5.5): 87.16
ACD/KOC (pH 5.5): 755.85
ACD/LogD (pH 7.4): 3.09
ACD/BCF (pH 7.4): 131.99
ACD/KOC (pH 7.4): 1144.67
Polar Surface Area: 47 Å2
Polarizability: 34.3±0.5 10-24cm3
Surface Tension: 37.6±7.0 dyne/cm
Molar Volume: 268.6±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) =  3.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  494.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  209.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.23E-010  (Modified Grain method)
    Subcooled liquid VP: 3.88E-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):  15.32
       log Kow used: 3.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  49.172 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.17E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.037E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.50  (KowWin est)
  Log Kaw used:  -9.320  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.820
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6926
   Biowin2 (Non-Linear Model)     :   0.6228
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2273  (months      )
   Biowin4 (Primary Survey Model) :   3.4194  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1532
   Biowin6 (MITI Non-Linear Model):   0.0444
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9768
 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):  5.17E-006 Pa (3.88E-008 mm Hg)
  Log Koa (Koawin est  ): 12.820
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.58 
       Octanol/air (Koa) model:  1.62 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.954 
       Mackay model           :  0.979 
       Octanol/air (Koa) model:  0.992 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 129.6387 E-12 cm3/molecule-sec
      Half-Life =     0.083 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.990 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): 0.967 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.008E+004
      Log Koc:  4.003 

 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 = 1.995 (BCF = 98.79)
       log Kow used: 3.50 (estimated)

 Volatilization from Water:
    Henry LC:  1.17E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.454E+007  hours   (3.522E+006 days)
    Half-Life from Model Lake : 9.222E+008  hours   (3.843E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              13.03  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.85  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       0.00177         1.82         1000       
   Water     9.37            1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  0.807           1.3e+004     0          
     Persistence Time: 2.76e+003 hr




                    

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