ChemSpider 2D Image | N-[3-(1-Butyl-1H-benzimidazol-2-yl)propyl]-3,4,5-trimethoxybenzamide | C24H31N3O4

N-[3-(1-Butyl-1H-benzimidazol-2-yl)propyl]-3,4,5-trimethoxybenzamide

  • Molecular FormulaC24H31N3O4
  • Average mass425.521 Da
  • Monoisotopic mass425.231445 Da
  • ChemSpider ID2801743

More details:

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

Benzamide, N-[3-(1-butyl-1H-benzimidazol-2-yl)propyl]-3,4,5-trimethoxy- [ACD/Index Name]
N-[3-(1-Butyl-1H-benzimidazol-2-yl)propyl]-3,4,5-trimethoxybenzamid [German] [ACD/IUPAC Name]
N-[3-(1-Butyl-1H-benzimidazol-2-yl)propyl]-3,4,5-trimethoxybenzamide [ACD/IUPAC Name]
N-[3-(1-Butyl-1H-benzimidazol-2-yl)propyl]-3,4,5-triméthoxybenzamide [French] [ACD/IUPAC Name]
850923-79-4 [RN]
MFCD04459273
N-(3-(1-butyl-1H-benzo[d]imidazol-2-yl)propyl)-3,4,5-trimethoxybenzamide
N-[3-(1-Butyl-1H-benzoimidazol-2-yl)-propyl]-3,4,5-trimethoxy-benzamide
N-[3-(1-butylbenzimidazol-2-yl)propyl](3,4,5-trimethoxyphenyl)carboxamide
N-[3-(1-butylbenzimidazol-2-yl)propyl]-3,4,5-trimethoxybenzamide

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 579.7±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 86.7±3.0 kJ/mol
    Flash Point: 304.4±30.1 °C
    Index of Refraction: 1.568
    Molar Refractivity: 119.9±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 11
    #Rule of 5 Violations: 0
    ACD/LogP: 3.88
    ACD/LogD (pH 5.5): 2.75
    ACD/BCF (pH 5.5): 54.98
    ACD/KOC (pH 5.5): 440.15
    ACD/LogD (pH 7.4): 3.24
    ACD/BCF (pH 7.4): 171.22
    ACD/KOC (pH 7.4): 1370.87
    Polar Surface Area: 75 Å2
    Polarizability: 47.5±0.5 10-24cm3
    Surface Tension: 40.2±7.0 dyne/cm
    Molar Volume: 366.6±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) =  4.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  638.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  277.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.19E-014  (Modified Grain method)
    Subcooled liquid VP: 7.23E-012 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):  0.2194
       log Kow used: 4.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.03665 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.86E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.037E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.67  (KowWin est)
  Log Kaw used:  -13.702  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.372
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3139
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2537  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8711  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4008
   Biowin6 (MITI Non-Linear Model):   0.1107
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3982
 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):  9.64E-010 Pa (7.23E-012 mm Hg)
  Log Koa (Koawin est  ): 18.372
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.11E+003 
       Octanol/air (Koa) model:  5.78E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 195.0623 E-12 cm3/molecule-sec
      Half-Life =     0.055 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.658 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.225E+005
      Log Koc:  5.088 

 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 = 2.894 (BCF = 783)
       log Kow used: 4.67 (estimated)

 Volatilization from Water:
    Henry LC:  4.86E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.485E+012  hours   (1.035E+011 days)
    Half-Life from Model Lake : 2.711E+013  hours   (1.13E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              64.58  percent
    Total biodegradation:        0.58  percent
    Total sludge adsorption:    63.99  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       0.000769        1.32         1000       
   Water     9.57            900          1000       
   Soil      79.9            1.8e+003     1000       
   Sediment  10.6            8.1e+003     0          
     Persistence Time: 2.03e+003 hr

    Click to predict properties on the Chemicalize site


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