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ChemSpider 2D Image | 6-(1,3-Benzodioxol-5-yl)-1-methyl-2-(3-nitrophenyl)-1H-imidazo[1,2-a]imidazole | C19H14N4O4

6-(1,3-Benzodioxol-5-yl)-1-methyl-2-(3-nitrophenyl)-1H-imidazo[1,2-a]imidazole

  • Molecular FormulaC19H14N4O4
  • Average mass362.339 Da
  • Monoisotopic mass362.101501 Da
  • ChemSpider ID935283

More details:

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

1H-Imidazo[1,2-a]imidazole, 6-(1,3-benzodioxol-5-yl)-1-methyl-2-(3-nitrophenyl)- [ACD/Index Name]
6-(1,3-Benzodioxol-5-yl)-1-methyl-2-(3-nitrophenyl)-1H-imidazo[1,2-a]imidazol [German] [ACD/IUPAC Name]
6-(1,3-Benzodioxol-5-yl)-1-methyl-2-(3-nitrophenyl)-1H-imidazo[1,2-a]imidazole [ACD/IUPAC Name]
6-(1,3-Benzodioxol-5-yl)-1-méthyl-2-(3-nitrophényl)-1H-imidazo[1,2-a]imidazole [French] [ACD/IUPAC Name]
6-Benzo[1,3]dioxol-5-yl-1-methyl-2-(3-nitro-phenyl)-1H-imidazo[1,2-a]imidazole
2-(1,3-benzodioxol-5-yl)-7-methyl-6-(3-nitrophenyl)imidazo[1,2-a]imidazole
737794-31-9 [RN]

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

BAS 11101970 [DBID]
ZINC00819504 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.740
    Molar Refractivity: 96.6±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 1
    ACD/LogP: 5.08
    ACD/LogD (pH 5.5): 1.33
    ACD/BCF (pH 5.5): 1.55
    ACD/KOC (pH 5.5): 9.43
    ACD/LogD (pH 7.4): 2.07
    ACD/BCF (pH 7.4): 8.32
    ACD/KOC (pH 7.4): 50.67
    Polar Surface Area: 87 Å2
    Polarizability: 38.3±0.5 10-24cm3
    Surface Tension: 64.3±7.0 dyne/cm
    Molar Volume: 239.5±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) =  4.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  588.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  253.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.86E-013  (Modified Grain method)
    Subcooled liquid VP: 1.51E-010 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):  0.2534
       log Kow used: 4.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.021109 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.94E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.119E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.60  (KowWin est)
  Log Kaw used:  -12.547  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.147
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5343
   Biowin2 (Non-Linear Model)     :   0.4665
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1148  (months      )
   Biowin4 (Primary Survey Model) :   3.3723  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0659
   Biowin6 (MITI Non-Linear Model):   0.0018
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0804
 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):  2.01E-008 Pa (1.51E-010 mm Hg)
  Log Koa (Koawin est  ): 17.147
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  149 
       Octanol/air (Koa) model:  3.44E+004 
   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 =  35.9345 E-12 cm3/molecule-sec
      Half-Life =     0.298 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.572 Hrs
   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    :  5490
      Log Koc:  3.740 

 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 = 2.843 (BCF = 696.8)
       log Kow used: 4.60 (estimated)

 Volatilization from Water:
    Henry LC:  6.94E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.604E+011  hours   (6.682E+009 days)
    Half-Life from Model Lake : 1.749E+012  hours   (7.289E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              61.17  percent
    Total biodegradation:        0.56  percent
    Total sludge adsorption:    60.61  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       0.000304        7.14         1000       
   Water     7.45            1.44e+003    1000       
   Soil      83.3            2.88e+003    1000       
   Sediment  9.27            1.3e+004     0          
     Persistence Time: 3.15e+003 hr

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