ChemSpider 2D Image | 2-Phenyl-N-[(1-propyl-1H-benzimidazol-2-yl)methyl]acetamide | C19H21N3O

2-Phenyl-N-[(1-propyl-1H-benzimidazol-2-yl)methyl]acetamide

  • Molecular FormulaC19H21N3O
  • Average mass307.389 Da
  • Monoisotopic mass307.168457 Da
  • ChemSpider ID2486719

More details:

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

2-Phenyl-N-[(1-propyl-1H-benzimidazol-2-yl)methyl]acetamid [German] [ACD/IUPAC Name]
2-Phenyl-N-[(1-propyl-1H-benzimidazol-2-yl)methyl]acetamide [ACD/IUPAC Name]
2-Phényl-N-[(1-propyl-1H-benzimidazol-2-yl)méthyl]acétamide [French] [ACD/IUPAC Name]
Benzeneacetamide, N-[(1-propyl-1H-benzimidazol-2-yl)methyl]- [ACD/Index Name]
2-Phenyl-N-(1-propyl-1H-benzoimidazol-2-ylmethyl)-acetamide
2-phenyl-N-[(1-propylbenzimidazol-2-yl)methyl]acetamide
850920-02-4 [RN]

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

MLS000044723 [DBID]
SMR000022667 [DBID]
ZINC01927091 [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: 569.1±43.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 85.4±3.0 kJ/mol
    Flash Point: 298.0±28.2 °C
    Index of Refraction: 1.608
    Molar Refractivity: 93.2±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.61
    ACD/LogD (pH 5.5): 2.89
    ACD/BCF (pH 5.5): 86.26
    ACD/KOC (pH 5.5): 778.64
    ACD/LogD (pH 7.4): 3.01
    ACD/BCF (pH 7.4): 114.90
    ACD/KOC (pH 7.4): 1037.23
    Polar Surface Area: 47 Å2
    Polarizability: 36.9±0.5 10-24cm3
    Surface Tension: 44.3±7.0 dyne/cm
    Molar Volume: 269.5±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) =  3.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  544.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  233.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.17E-011  (Modified Grain method)
    Subcooled liquid VP: 2.05E-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):  11.61
       log Kow used: 3.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10.741 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.09E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.076E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.49  (KowWin est)
  Log Kaw used:  -10.777  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.267
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9941
   Biowin2 (Non-Linear Model)     :   0.9761
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4128  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5460  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0139
   Biowin6 (MITI Non-Linear Model):   0.0229
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5292
 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):  2.73E-007 Pa (2.05E-009 mm Hg)
  Log Koa (Koawin est  ): 14.267
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  11 
       Octanol/air (Koa) model:  45.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 106.7944 E-12 cm3/molecule-sec
      Half-Life =     0.100 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.202 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.227E+004
      Log Koc:  4.718 

 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 = 1.988 (BCF = 97.2)
       log Kow used: 3.49 (estimated)

 Volatilization from Water:
    Henry LC:  4.09E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.51E+009  hours   (1.046E+008 days)
    Half-Life from Model Lake : 2.738E+010  hours   (1.141E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              12.81  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.62  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       0.00199         2.4          1000       
   Water     11.7            900          1000       
   Soil      87.4            1.8e+003     1000       
   Sediment  0.831           8.1e+003     0          
     Persistence Time: 1.81e+003 hr

    Click to predict properties on the Chemicalize site


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