ChemSpider 2D Image | N-[3-(1-Isobutyl-1H-benzimidazol-2-yl)propyl]-2-furamide | C19H23N3O2

N-[3-(1-Isobutyl-1H-benzimidazol-2-yl)propyl]-2-furamide

  • Molecular FormulaC19H23N3O2
  • Average mass325.405 Da
  • Monoisotopic mass325.179016 Da
  • ChemSpider ID3941757

More details:

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

2-Furancarboxamide, N-[3-[1-(2-methylpropyl)-1H-benzimidazol-2-yl]propyl]- [ACD/Index Name]
N-[3-(1-Isobutyl-1H-benzimidazol-2-yl)propyl]-2-furamid [German] [ACD/IUPAC Name]
N-[3-(1-Isobutyl-1H-benzimidazol-2-yl)propyl]-2-furamide [ACD/IUPAC Name]
N-[3-(1-Isobutyl-1H-benzimidazol-2-yl)propyl]-2-furamide [French] [ACD/IUPAC Name]
2-furyl-N-{3-[1-(2-methylpropyl)benzimidazol-2-yl]propyl}carboxamide
872348-18-0 [RN]
N-[3-[1-(2-methylpropyl)benzimidazol-2-yl]propyl]furan-2-carboxamide
N-{3-[1-(2-methylpropyl)-1H-benzimidazol-2-yl]propyl}furan-2-carboxamide

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

ZINC05235813 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 566.9±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 85.1±3.0 kJ/mol
    Flash Point: 296.6±24.6 °C
    Index of Refraction: 1.602
    Molar Refractivity: 94.4±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.83
    ACD/LogD (pH 5.5): 2.62
    ACD/BCF (pH 5.5): 44.38
    ACD/KOC (pH 5.5): 385.68
    ACD/LogD (pH 7.4): 3.08
    ACD/BCF (pH 7.4): 128.65
    ACD/KOC (pH 7.4): 1118.08
    Polar Surface Area: 60 Å2
    Polarizability: 37.4±0.5 10-24cm3
    Surface Tension: 43.6±7.0 dyne/cm
    Molar Volume: 275.1±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) =  4.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  540.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  231.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.55E-011  (Modified Grain method)
    Subcooled liquid VP: 2.58E-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):  2.232
       log Kow used: 4.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.926 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.34E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.973E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.20  (KowWin est)
  Log Kaw used:  -10.019  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.219
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8574
   Biowin2 (Non-Linear Model)     :   0.8397
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3510  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5151  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0291
   Biowin6 (MITI Non-Linear Model):   0.0173
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7686
 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):  3.44E-007 Pa (2.58E-009 mm Hg)
  Log Koa (Koawin est  ): 14.219
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.72 
       Octanol/air (Koa) model:  40.6 
   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 = 143.0156 E-12 cm3/molecule-sec
      Half-Life =     0.075 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.897 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  3.37E+004
      Log Koc:  4.528 

 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 = 2.538 (BCF = 344.8)
       log Kow used: 4.20 (estimated)

 Volatilization from Water:
    Henry LC:  2.34E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.513E+008  hours   (1.881E+007 days)
    Half-Life from Model Lake : 4.924E+009  hours   (2.052E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              39.94  percent
    Total biodegradation:        0.40  percent
    Total sludge adsorption:    39.54  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       0.00777         1.79         1000       
   Water     11.3            900          1000       
   Soil      84.5            1.8e+003     1000       
   Sediment  4.23            8.1e+003     0          
     Persistence Time: 1.79e+003 hr

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