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Search term: 193614-80-1 (Found by approved synonym)
ChemSpider 2D Image | 6-Bromo-8-methoxy-3-nitroimidazo[1,2-a]pyrazine | C7H5BrN4O3

6-Bromo-8-methoxy-3-nitroimidazo[1,2-a]pyrazine

  • Molecular FormulaC7H5BrN4O3
  • Average mass273.044 Da
  • Monoisotopic mass271.954498 Da
  • ChemSpider ID8811314

More details:

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

193614-80-1 [RN]
6-Brom-8-methoxy-3-nitroimidazo[1,2-a]pyrazin [German] [ACD/IUPAC Name]
6-Bromo-8-methoxy-3-nitroimidazo[1,2-a]pyrazine [ACD/IUPAC Name]
6-Bromo-8-méthoxy-3-nitroimidazo[1,2-a]pyrazine [French] [ACD/IUPAC Name]
Imidazo[1,2-a]pyrazine, 6-bromo-8-methoxy-3-nitro- [ACD/Index Name]
[193614-80-1] [RN]
MFCD13185276

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

    Density: 2.1±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.757
    Molar Refractivity: 54.2±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.27
    ACD/LogD (pH 5.5): 1.17
    ACD/BCF (pH 5.5): 4.57
    ACD/KOC (pH 5.5): 103.21
    ACD/LogD (pH 7.4): 1.17
    ACD/BCF (pH 7.4): 4.57
    ACD/KOC (pH 7.4): 103.21
    Polar Surface Area: 85 Å2
    Polarizability: 21.5±0.5 10-24cm3
    Surface Tension: 75.5±7.0 dyne/cm
    Molar Volume: 132.1±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) =  2.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  402.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  167.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.45E-007  (Modified Grain method)
    Subcooled liquid VP: 7.15E-006 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):  61.54
       log Kow used: 2.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7601.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.93E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.430E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.42  (KowWin est)
  Log Kaw used:  -9.489  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.909
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3341
   Biowin2 (Non-Linear Model)     :   0.0570
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2321  (months      )
   Biowin4 (Primary Survey Model) :   3.2690  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0911
   Biowin6 (MITI Non-Linear Model):   0.0092
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5296
 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):  0.000953 Pa (7.15E-006 mm Hg)
  Log Koa (Koawin est  ): 11.909
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00315 
       Octanol/air (Koa) model:  0.199 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.102 
       Mackay model           :  0.201 
       Octanol/air (Koa) model:  0.941 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.7652 E-12 cm3/molecule-sec
      Half-Life =     1.855 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.263 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.152 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  16.22
      Log Koc:  1.210 

 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 = 1.162 (BCF = 14.53)
       log Kow used: 2.42 (estimated)

 Volatilization from Water:
    Henry LC:  7.93E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.22E+008  hours   (5.083E+006 days)
    Half-Life from Model Lake : 1.331E+009  hours   (5.545E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.89  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.79  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       5.39e-005       44.5         1000       
   Water     15.7            1.44e+003    1000       
   Soil      84.2            2.88e+003    1000       
   Sediment  0.116           1.3e+004     0          
     Persistence Time: 2.3e+003 hr

    Click to predict properties on the Chemicalize site


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