ChemSpider 2D Image | 3-Ethoxy-4-[2-(2-methyl-5-nitro-1H-imidazol-1-yl)ethoxy]benzaldehyde | C15H17N3O5

3-Ethoxy-4-[2-(2-methyl-5-nitro-1H-imidazol-1-yl)ethoxy]benzaldehyde

  • Molecular FormulaC15H17N3O5
  • Average mass319.313 Da
  • Monoisotopic mass319.116821 Da
  • ChemSpider ID2826118

More details:

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

3-Ethoxy-4-[2-(2-methyl-5-nitro-1H-imidazol-1-yl)ethoxy]benzaldehyd [German] [ACD/IUPAC Name]
3-Ethoxy-4-[2-(2-methyl-5-nitro-1H-imidazol-1-yl)ethoxy]benzaldehyde [ACD/IUPAC Name]
3-Éthoxy-4-[2-(2-méthyl-5-nitro-1H-imidazol-1-yl)éthoxy]benzaldéhyde [French] [ACD/IUPAC Name]
Benzaldehyde, 3-ethoxy-4-[2-(2-methyl-5-nitro-1H-imidazol-1-yl)ethoxy]- [ACD/Index Name]
3-ETHOXY-4-[2-(2-METHYL-5-NITROIMIDAZOL-1-YL)ETHOXY]BENZALDEHYDE
727983-34-8 [RN]
MFCD04620395 [MDL number]

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

ZINC03374703 [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: 556.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.8±3.0 kJ/mol
Flash Point: 290.2±28.7 °C
Index of Refraction: 1.584
Molar Refractivity: 82.5±0.5 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 2.23
ACD/LogD (pH 5.5): 1.81
ACD/BCF (pH 5.5): 13.98
ACD/KOC (pH 5.5): 229.88
ACD/LogD (pH 7.4): 1.81
ACD/BCF (pH 7.4): 14.00
ACD/KOC (pH 7.4): 230.11
Polar Surface Area: 99 Å2
Polarizability: 32.7±0.5 10-24cm3
Surface Tension: 49.0±7.0 dyne/cm
Molar Volume: 246.5±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) =  2.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  486.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  206.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.32E-010  (Modified Grain method)
    Subcooled liquid VP: 6.07E-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):  29.6
       log Kow used: 2.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  23.35 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.92E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.039E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.48  (KowWin est)
  Log Kaw used:  -10.795  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.275
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8936
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1552  (months      )
   Biowin4 (Primary Survey Model) :   3.5610  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5994
   Biowin6 (MITI Non-Linear Model):   0.1664
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3455
 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):  8.09E-006 Pa (6.07E-008 mm Hg)
  Log Koa (Koawin est  ): 13.275
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.371 
       Octanol/air (Koa) model:  4.62 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.931 
       Mackay model           :  0.967 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  46.7552 E-12 cm3/molecule-sec
      Half-Life =     0.229 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.745 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.949 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  264.5
      Log Koc:  2.422 

 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 = 1.206 (BCF = 16.08)
       log Kow used: 2.48 (estimated)

 Volatilization from Water:
    Henry LC:  3.92E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.669E+009  hours   (1.112E+008 days)
    Half-Life from Model Lake : 2.912E+010  hours   (1.213E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               3.04  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.94  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       4.74e-005       5.49         1000       
   Water     14.9            1.44e+003    1000       
   Soil      85              2.88e+003    1000       
   Sediment  0.123           1.3e+004     0          
     Persistence Time: 2.35e+003 hr

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