ChemSpider 2D Image | 2-(2-Methyl-5-nitro-1H-imidazol-1-yl)ethyl 3,4,5-trimethoxybenzoate | C16H19N3O7

2-(2-Methyl-5-nitro-1H-imidazol-1-yl)ethyl 3,4,5-trimethoxybenzoate

  • Molecular FormulaC16H19N3O7
  • Average mass365.338 Da
  • Monoisotopic mass365.122314 Da
  • ChemSpider ID131626

More details:

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

2-(2-Methyl-5-nitro-1H-imidazol-1-yl)ethyl 3,4,5-trimethoxybenzoate [ACD/IUPAC Name]
2-(2-Methyl-5-nitro-1H-imidazol-1-yl)ethyl-3,4,5-trimethoxybenzoat [German] [ACD/IUPAC Name]
3,4,5-Triméthoxybenzoate de 2-(2-méthyl-5-nitro-1H-imidazol-1-yl)éthyle [French] [ACD/IUPAC Name]
Benzoic acid, 3,4,5-trimethoxy-, 2-(2-methyl-5-nitro-1H-imidazol-1-yl)ethyl ester [ACD/Index Name]
104575-36-2 [RN]
3,4,5-Trimethoxy-benzoic acid 2-(2-methyl-5-nitro-imidazol-1-yl)-ethyl ester
BENZOIC ACID 3,4,5-TRIMETHOXY-,2-(2-METHYL-5-NITRO-1H-IMIDAZOL-1-YL)ETHYL ESTER
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL290851/

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

Density: 1.3±0.1 g/cm3
Boiling Point: 520.9±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.4±3.0 kJ/mol
Flash Point: 268.8±25.4 °C
Index of Refraction: 1.568
Molar Refractivity: 89.5±0.5 cm3
#H bond acceptors: 10
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 2.13
ACD/LogD (pH 5.5): 1.87
ACD/BCF (pH 5.5): 15.52
ACD/KOC (pH 5.5): 247.74
ACD/LogD (pH 7.4): 1.87
ACD/BCF (pH 7.4): 15.53
ACD/KOC (pH 7.4): 247.91
Polar Surface Area: 118 Å2
Polarizability: 35.5±0.5 10-24cm3
Surface Tension: 46.3±7.0 dyne/cm
Molar Volume: 273.7±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) =  1.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  506.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  215.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.72E-010  (Modified Grain method)
    Subcooled liquid VP: 1.85E-008 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):  42.43
       log Kow used: 1.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  22.986 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.52E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.949E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.97  (KowWin est)
  Log Kaw used:  -11.733  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.703
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8932
   Biowin2 (Non-Linear Model)     :   0.9988
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1132  (months      )
   Biowin4 (Primary Survey Model) :   3.6040  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5333
   Biowin6 (MITI Non-Linear Model):   0.0812
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4831
 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):  2.47E-006 Pa (1.85E-008 mm Hg)
  Log Koa (Koawin est  ): 13.703
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.22 
       Octanol/air (Koa) model:  12.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.978 
       Mackay model           :  0.99 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  55.8317 E-12 cm3/molecule-sec
      Half-Life =     0.192 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.299 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.984 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1087
      Log Koc:  3.036 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.265E-001  L/mol-sec
  Kb Half-Life at pH 8:      63.428  days   
  Kb Half-Life at pH 7:       1.737  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.816 (BCF = 6.545)
       log Kow used: 1.97 (estimated)

 Volatilization from Water:
    Henry LC:  4.52E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.476E+010  hours   (1.032E+009 days)
    Half-Life from Model Lake : 2.701E+011  hours   (1.125E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.22  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.12  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       2.28e-005       4.6          1000       
   Water     23.8            1.44e+003    1000       
   Soil      76.1            2.88e+003    1000       
   Sediment  0.0908          1.3e+004     0          
     Persistence Time: 1.87e+003 hr

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