ChemSpider 2D Image | N-[3-(1-Pentyl-1H-benzimidazol-2-yl)propyl]propanamide | C18H27N3O

N-[3-(1-Pentyl-1H-benzimidazol-2-yl)propyl]propanamide

  • Molecular FormulaC18H27N3O
  • Average mass301.427 Da
  • Monoisotopic mass301.215424 Da
  • ChemSpider ID3594897

More details:

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

N-[3-(1-Pentyl-1H-benzimidazol-2-yl)propyl]propanamid [German] [ACD/IUPAC Name]
N-[3-(1-Pentyl-1H-benzimidazol-2-yl)propyl]propanamide [ACD/IUPAC Name]
N-[3-(1-Pentyl-1H-benzimidazol-2-yl)propyl]propanamide [French] [ACD/IUPAC Name]
Propanamide, N-[3-(1-pentyl-1H-benzimidazol-2-yl)propyl]- [ACD/Index Name]
850925-37-0 [RN]
N-[3-(1-Pentyl-1H-benzoimidazol-2-yl)-propyl]-propionamide
N-[3-(1-pentylbenzimidazol-2-yl)propyl]propanamide

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

MLS000101404 [DBID]
SMR000016093 [DBID]
ZINC02601791 [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: 529.4±33.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.4±3.0 kJ/mol
    Flash Point: 274.0±25.4 °C
    Index of Refraction: 1.560
    Molar Refractivity: 90.9±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 3.90
    ACD/LogD (pH 5.5): 3.57
    ACD/BCF (pH 5.5): 228.97
    ACD/KOC (pH 5.5): 1218.28
    ACD/LogD (pH 7.4): 4.07
    ACD/BCF (pH 7.4): 720.79
    ACD/KOC (pH 7.4): 3835.03
    Polar Surface Area: 47 Å2
    Polarizability: 36.1±0.5 10-24cm3
    Surface Tension: 39.3±7.0 dyne/cm
    Molar Volume: 281.1±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) =  4.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  518.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.63E-011  (Modified Grain method)
    Subcooled liquid VP: 9.52E-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):  2.893
       log Kow used: 4.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.9221 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.09E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.046E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.24  (KowWin est)
  Log Kaw used:  -9.068  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.308
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9773
   Biowin2 (Non-Linear Model)     :   0.9790
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7023  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8188  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2659
   Biowin6 (MITI Non-Linear Model):   0.1313
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5302
 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):  1.27E-006 Pa (9.52E-009 mm Hg)
  Log Koa (Koawin est  ): 13.308
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.36 
       Octanol/air (Koa) model:  4.99 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.988 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 108.7485 E-12 cm3/molecule-sec
      Half-Life =     0.098 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.180 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.773E+004
      Log Koc:  4.443 

 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 = 1.563 (BCF = 36.59)
       log Kow used: 4.24 (estimated)

 Volatilization from Water:
    Henry LC:  2.09E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.864E+007  hours   (2.027E+006 days)
    Half-Life from Model Lake : 5.306E+008  hours   (2.211E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              42.05  percent
    Total biodegradation:        0.41  percent
    Total sludge adsorption:    41.63  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       0.0163          2.36         1000       
   Water     11.5            900          1000       
   Soil      83.7            1.8e+003     1000       
   Sediment  4.77            8.1e+003     0          
     Persistence Time: 1.72e+003 hr

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