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ChemSpider 2D Image | 3,4,5-trimethoxy-N-[1-(2-methoxyphenyl)-1,3-benzodiazol-5-yl]benzamide | C24H23N3O5

3,4,5-trimethoxy-N-[1-(2-methoxyphenyl)-1,3-benzodiazol-5-yl]benzamide

  • Molecular FormulaC24H23N3O5
  • Average mass433.457 Da
  • Monoisotopic mass433.163757 Da
  • ChemSpider ID919033

More details:

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

3,4,5-trimethoxy-N-[1-(2-methoxyphenyl)-1,3-benzodiazol-5-yl]benzamide
3,4,5-trimethoxy-N-[1-(2-methoxyphenyl)-1H-1,3-benzodiazol-5-yl]benzamide
3,4,5-Trimethoxy-N-[1-(2-methoxyphenyl)-1H-benzimidazol-5-yl]benzamid [German] [ACD/IUPAC Name]
3,4,5-Trimethoxy-N-[1-(2-methoxyphenyl)-1H-benzimidazol-5-yl]benzamide [ACD/IUPAC Name]
3,4,5-Triméthoxy-N-[1-(2-méthoxyphényl)-1H-benzimidazol-5-yl]benzamide [French] [ACD/IUPAC Name]
Benzamide, 3,4,5-trimethoxy-N-[1-(2-methoxyphenyl)-1H-benzimidazol-5-yl]- [ACD/Index Name]
3,4,5-Trimethoxy-N-[1-(2-methoxy-phenyl)-1H-benzoimidazol-5-yl]-benzamide
3,4,5-trimethoxy-N-[1-(2-methoxyphenyl)benzimidazol-5-yl]benzamide
488715-36-2 [RN]

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

BAS 05022412 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.605
    Molar Refractivity: 118.7±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.96
    ACD/LogD (pH 5.5): 2.94
    ACD/BCF (pH 5.5): 99.55
    ACD/KOC (pH 5.5): 927.30
    ACD/LogD (pH 7.4): 2.95
    ACD/BCF (pH 7.4): 103.26
    ACD/KOC (pH 7.4): 961.87
    Polar Surface Area: 84 Å2
    Polarizability: 47.1±0.5 10-24cm3
    Surface Tension: 44.1±7.0 dyne/cm
    Molar Volume: 344.5±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) =  3.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  672.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  292.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.73E-016  (Modified Grain method)
    Subcooled liquid VP: 9.3E-013 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: 3.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.051051 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.70E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.918E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.30  (KowWin est)
  Log Kaw used:  -18.820  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.120
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2790
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9546  (months      )
   Biowin4 (Primary Survey Model) :   3.7363  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4139
   Biowin6 (MITI Non-Linear Model):   0.0736
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2923
 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):  1.24E-010 Pa (9.3E-013 mm Hg)
  Log Koa (Koawin est  ): 22.120
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.42E+004 
       Octanol/air (Koa) model:  3.24E+009 
   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 = 305.1497 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.237 Min
   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    :  2.886E+005
      Log Koc:  5.460 

 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 = 1.839 (BCF = 69.02)
       log Kow used: 3.30 (estimated)

 Volatilization from Water:
    Henry LC:  3.7E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.295E+017  hours   (1.373E+016 days)
    Half-Life from Model Lake : 3.594E+018  hours   (1.498E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               9.22  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     9.07  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       3.75e-008       0.841        1000       
   Water     9.64            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  0.502           1.3e+004     0          
     Persistence Time: 2.78e+003 hr

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