ChemSpider 2D Image | 4-Ethoxy-1,3-dimethyl-7-nitro-1,3-dihydro-2H-imidazo[4,5-c]pyridin-2-one | C10H12N4O4

4-Ethoxy-1,3-dimethyl-7-nitro-1,3-dihydro-2H-imidazo[4,5-c]pyridin-2-one

  • Molecular FormulaC10H12N4O4
  • Average mass252.227 Da
  • Monoisotopic mass252.085861 Da
  • ChemSpider ID826979

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

2H-Imidazo[4,5-c]pyridin-2-one, 4-ethoxy-1,3-dihydro-1,3-dimethyl-7-nitro- [ACD/Index Name]
4-Ethoxy-1,3-dimethyl-7-nitro-1,3-dihydro-2H-imidazo[4,5-c]pyridin-2-on [German] [ACD/IUPAC Name]
4-Ethoxy-1,3-dimethyl-7-nitro-1,3-dihydro-2H-imidazo[4,5-c]pyridin-2-one [ACD/IUPAC Name]
4-Éthoxy-1,3-diméthyl-7-nitro-1,3-dihydro-2H-imidazo[4,5-c]pyridin-2-one [French] [ACD/IUPAC Name]
4-ethoxy-1,3-dimethyl-7-nitroimidazo[4,5-c]pyridin-2-one
799809-02-2 [RN]
AC1LIBCH
AGN-PC-0JYGWU
AKOS022108279
MCULE-6531476409
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00554828 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 388.7±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 63.8±3.0 kJ/mol
    Flash Point: 188.9±27.9 °C
    Index of Refraction: 1.592
    Molar Refractivity: 61.8±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.10
    ACD/LogD (pH 5.5): 1.11
    ACD/BCF (pH 5.5): 4.11
    ACD/KOC (pH 5.5): 95.75
    ACD/LogD (pH 7.4): 1.11
    ACD/BCF (pH 7.4): 4.12
    ACD/KOC (pH 7.4): 95.84
    Polar Surface Area: 91 Å2
    Polarizability: 24.5±0.5 10-24cm3
    Surface Tension: 56.8±3.0 dyne/cm
    Molar Volume: 182.7±3.0 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) =  1.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  392.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  162.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.93E-007  (Modified Grain method)
    Subcooled liquid VP: 1.27E-005 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):  1047
       log Kow used: 1.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2160.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.71E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.563E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.11  (KowWin est)
  Log Kaw used:  -9.155  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.265
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2998
   Biowin2 (Non-Linear Model)     :   0.0779
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1999  (months      )
   Biowin4 (Primary Survey Model) :   3.4338  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0052
   Biowin6 (MITI Non-Linear Model):   0.0034
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1329
 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):  0.00169 Pa (1.27E-005 mm Hg)
  Log Koa (Koawin est  ): 10.265
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00177 
       Octanol/air (Koa) model:  0.00452 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0601 
       Mackay model           :  0.124 
       Octanol/air (Koa) model:  0.266 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.3818 E-12 cm3/molecule-sec
      Half-Life =     1.449 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.388 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0921 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  81.81
      Log Koc:  1.913 

 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 = 0.158 (BCF = 1.439)
       log Kow used: 1.11 (estimated)

 Volatilization from Water:
    Henry LC:  1.71E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.438E+007  hours   (2.266E+006 days)
    Half-Life from Model Lake : 5.932E+008  hours   (2.472E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       0.000191        34.8         1000       
   Water     41.8            1.44e+003    1000       
   Soil      58.1            2.88e+003    1000       
   Sediment  0.0917          1.3e+004     0          
     Persistence Time: 1.32e+003 hr

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