ChemSpider 2D Image | 2-methyl-1-(3,4,5-trimethoxyphenyl)-1,3-benzodiazole-5-carboxylic acid | C18H18N2O5

2-methyl-1-(3,4,5-trimethoxyphenyl)-1,3-benzodiazole-5-carboxylic acid

  • Molecular FormulaC18H18N2O5
  • Average mass342.346 Da
  • Monoisotopic mass342.121582 Da
  • ChemSpider ID4226512

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

1H-Benzimidazole-5-carboxylic acid, 2-methyl-1-(3,4,5-trimethoxyphenyl)- [ACD/Index Name]
2-methyl-1-(3,4,5-trimethoxyphenyl)-1,3-benzodiazole-5-carboxylic acid
2-methyl-1-(3,4,5-trimethoxyphenyl)-1H-1,3-benzodiazole-5-carboxylic acid
2-Methyl-1-(3,4,5-trimethoxyphenyl)-1H-benzimidazol-5-carbonsäure [German] [ACD/IUPAC Name]
2-Methyl-1-(3,4,5-trimethoxyphenyl)-1H-benzimidazole-5-carboxylic acid [ACD/IUPAC Name]
452088-74-3 [RN]
Acide 2-méthyl-1-(3,4,5-triméthoxyphényl)-1H-benzimidazole-5-carboxylique [French] [ACD/IUPAC Name]
1-(2-{[(isobutylamino)carbonyl]amino}ethyl)-N-isopropyl-1H-1,2,3-benzotriazole-5-sulfonamide
2-methyl-1-(3,4,5-trimethoxyphenyl)-1H-benzo[d]imidazole-5-carboxylic acid
2-methyl-1-(3,4,5-trimethoxyphenyl)benzimidazole-5-carboxylic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

EU-0066712 [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: 573.0±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 90.3±3.0 kJ/mol
    Flash Point: 300.3±32.9 °C
    Index of Refraction: 1.601
    Molar Refractivity: 90.0±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.00
    ACD/LogD (pH 5.5): 0.96
    ACD/BCF (pH 5.5): 1.07
    ACD/KOC (pH 5.5): 10.24
    ACD/LogD (pH 7.4): -0.07
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 83 Å2
    Polarizability: 35.7±0.5 10-24cm3
    Surface Tension: 44.2±7.0 dyne/cm
    Molar Volume: 262.8±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) =  2.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  550.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  236.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.48E-012  (Modified Grain method)
    Subcooled liquid VP: 1.42E-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):  21.32
       log Kow used: 2.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.5972 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.13E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.580E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.94  (KowWin est)
  Log Kaw used:  -15.601  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.541
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2118
   Biowin2 (Non-Linear Model)     :   0.9996
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2813  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5244  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7401
   Biowin6 (MITI Non-Linear Model):   0.5054
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5481
 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):  1.89E-007 Pa (1.42E-009 mm Hg)
  Log Koa (Koawin est  ): 18.541
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  15.8 
       Octanol/air (Koa) model:  8.53E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 223.6131 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.574 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  996.3
      Log Koc:  2.998 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 2.94 (estimated)

 Volatilization from Water:
    Henry LC:  6.13E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.767E+014  hours   (7.363E+012 days)
    Half-Life from Model Lake : 1.928E+015  hours   (8.033E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               5.21  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.09  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       4.65e-008       1.15         1000       
   Water     13.1            900          1000       
   Soil      86.7            1.8e+003     1000       
   Sediment  0.261           8.1e+003     0          
     Persistence Time: 1.77e+003 hr

    Click to predict properties on the Chemicalize site


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