Found 107 results

Search term: DATA_SOURCE in ('Chemical Biology Department, Max Planck Institute of Molecular Physiology')
ChemSpider 2D Image | 2-(1,3-Benzodioxol-5-yl)-6-(3-bromophenyl)-1-methyl-1H-imidazo[1,2-a]imidazole | C19H14BrN3O2

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

  • Molecular FormulaC19H14BrN3O2
  • Average mass396.237 Da
  • Monoisotopic mass395.026947 Da
  • ChemSpider ID3789505

More details:

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

1H-Imidazo[1,2-a]imidazole, 2-(1,3-benzodioxol-5-yl)-6-(3-bromophenyl)-1-methyl- [ACD/Index Name]
2-(1,3-Benzodioxol-5-yl)-6-(3-bromophenyl)-1-methyl-1H-imidazo[1,2-a]imidazole [ACD/IUPAC Name]
2-(1,3-Benzodioxol-5-yl)-6-(3-bromophényl)-1-méthyl-1H-imidazo[1,2-a]imidazole [French] [ACD/IUPAC Name]
2-(1,3-Benzodioxol-5-yl)-6-(3-bromphenyl)-1-methyl-1H-imidazo[1,2-a]imidazol [German] [ACD/IUPAC Name]
2-Benzo[1,3]dioxol-5-yl-6-(3-bromo-phenyl)-1-methyl-1H-imidazo[1,2-a]imidazole
6-(1,3-benzodioxol-5-yl)-2-(3-bromophenyl)-7-methylimidazo[1,2-a]imidazole
754997-12-1 [RN]

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

ZINC04678574 [DBID]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.730
    Molar Refractivity: 98.5±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 1
    ACD/LogP: 6.23
    ACD/LogD (pH 5.5): 1.67
    ACD/BCF (pH 5.5): 2.76
    ACD/KOC (pH 5.5): 14.15
    ACD/LogD (pH 7.4): 2.24
    ACD/BCF (pH 7.4): 10.33
    ACD/KOC (pH 7.4): 53.04
    Polar Surface Area: 41 Å2
    Polarizability: 39.0±0.5 10-24cm3
    Surface Tension: 56.4±7.0 dyne/cm
    Molar Volume: 246.8±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) =  4.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  544.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  233.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.14E-011  (Modified Grain method)
    Subcooled liquid VP: 2.01E-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):  0.7127
       log Kow used: 4.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.8184 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ethers
       Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.62E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.319E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.29  (KowWin est)
  Log Kaw used:  -8.724  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.014
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2457
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1724  (months      )
   Biowin4 (Primary Survey Model) :   3.1045  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2060
   Biowin6 (MITI Non-Linear Model):   0.0015
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6712
 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):  2.68E-007 Pa (2.01E-009 mm Hg)
  Log Koa (Koawin est  ): 13.014
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  11.2 
       Octanol/air (Koa) model:  2.54 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 276.8878 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.813 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    14.095000 E-17 cm3/molecule-sec
      Half-Life =     0.081 Days (at 7E11 mol/cm3)
      Half-Life =      1.951 Hrs
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  267.7
      Log Koc:  2.428 

 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 = 2.602 (BCF = 400.3)
       log Kow used: 4.29 (estimated)

 Volatilization from Water:
    Henry LC:  4.62E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.519E+007  hours   (1.05E+006 days)
    Half-Life from Model Lake : 2.748E+008  hours   (1.145E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              44.73  percent
    Total biodegradation:        0.44  percent
    Total sludge adsorption:    44.29  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       0.0148          0.629        1000       
   Water     12              1.44e+003    1000       
   Soil      80.7            2.88e+003    1000       
   Sediment  7.26            1.3e+004     0          
     Persistence Time: 1.84e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement