ChemSpider 2D Image | 6-Bromo-8-(methylamino)imidazo[1,2-a]pyrazine-2-carbonitrile | C8H6BrN5

6-Bromo-8-(methylamino)imidazo[1,2-a]pyrazine-2-carbonitrile

  • Molecular FormulaC8H6BrN5
  • Average mass252.071 Da
  • Monoisotopic mass250.980652 Da
  • ChemSpider ID110709

More details:

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

142744-39-6 [RN]
6-Brom-8-(methylamino)imidazo[1,2-a]pyrazin-2-carbonitril [German] [ACD/IUPAC Name]
6-Bromo-8-(methylamino)imidazo[1,2-a]pyrazine-2-carbonitrile [ACD/IUPAC Name]
6-Bromo-8-(méthylamino)imidazo[1,2-a]pyrazine-2-carbonitrile [French] [ACD/IUPAC Name]
Imidazo[1,2-a]pyrazine-2-carbonitrile, 6-bromo-8-(methylamino)- [ACD/Index Name]
6-Bromo-8-(methylamino)imidazo(1,2-a)pyrazine-2-carbonitrile
6-bromo-8-methylaminoimidazo(1,2-a)pyrazine-2-carbonitrile
6-bromo-8-methylaminoimidazo[1,2-a]pyrazine-2-carbonitrile
6-Bromo-8-methylamino-imidazo[1,2-a]pyrazine-2-carbonitrile
Imidazo(1,2-a)pyrazine-2-carbonitrile, 6-bromo-8-(methylamino)-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 5815541 [DBID]
SCA 40 [DBID]

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

Density: 1.8±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.761
Molar Refractivity: 56.7±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.07
ACD/LogD (pH 5.5): 0.90
ACD/BCF (pH 5.5): 2.83
ACD/KOC (pH 5.5): 73.24
ACD/LogD (pH 7.4): 0.90
ACD/BCF (pH 7.4): 2.83
ACD/KOC (pH 7.4): 73.24
Polar Surface Area: 66 Å2
Polarizability: 22.5±0.5 10-24cm3
Surface Tension: 64.4±7.0 dyne/cm
Molar Volume: 137.8±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) =  2.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  403.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  167.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.33E-007  (Modified Grain method)
    Subcooled liquid VP: 6.86E-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):  65.98
       log Kow used: 2.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  61543 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.79E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.171E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.67  (KowWin est)
  Log Kaw used:  -11.943  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.613
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5904
   Biowin2 (Non-Linear Model)     :   0.6197
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2888  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1570  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0598
   Biowin6 (MITI Non-Linear Model):   0.0183
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2878
 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):  0.000915 Pa (6.86E-006 mm Hg)
  Log Koa (Koawin est  ): 14.613
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00328 
       Octanol/air (Koa) model:  101 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.106 
       Mackay model           :  0.208 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.1830 E-12 cm3/molecule-sec
      Half-Life =     0.704 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.454 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.157 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  26.99
      Log Koc:  1.431 

 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 = 1.354 (BCF = 22.59)
       log Kow used: 2.67 (estimated)

 Volatilization from Water:
    Henry LC:  2.79E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.332E+010  hours   (1.388E+009 days)
    Half-Life from Model Lake : 3.635E+011  hours   (1.514E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               3.68  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.58  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       2.57e-007       16.9         1000       
   Water     14.6            900          1000       
   Soil      85.2            1.8e+003     1000       
   Sediment  0.165           8.1e+003     0          
     Persistence Time: 1.7e+003 hr

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