ChemSpider 2D Image | 5-Bromo-N-(4,5-dihydro-1H-imidazol-2-yl)-1,2,3,4-tetrahydro-6-quinoxalinamine | C11H14BrN5

5-Bromo-N-(4,5-dihydro-1H-imidazol-2-yl)-1,2,3,4-tetrahydro-6-quinoxalinamine

  • Molecular FormulaC11H14BrN5
  • Average mass296.166 Da
  • Monoisotopic mass295.043243 Da
  • ChemSpider ID116465

More details:






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

5-Brom-N-(4,5-dihydro-1H-imidazol-2-yl)-1,2,3,4-tetrahydro-6-chinoxalinamin [German] [ACD/IUPAC Name]
5-Bromo-N-(4,5-dihydro-1H-imidazol-2-yl)-1,2,3,4-tetrahydro-6-quinoxalinamine [ACD/IUPAC Name]
5-Bromo-N-(4,5-dihydro-1H-imidazol-2-yl)-1,2,3,4-tétrahydro-6-quinoxalinamine [French] [ACD/IUPAC Name]
5-bromo-N-(4,5-dihydro-1H-imidazol-2-yl)-1,2,3,4-tetrahydroquinoxalin-6-amine
6-Quinoxalinamine, 5-bromo-N-(4,5-dihydro-1H-imidazol-2-yl)-1,2,3,4-tetrahydro- [ACD/Index Name]
(5-Bromo-1,2,3,4-tetrahydro-quinoxalin-6-yl)-imidazolidin-2-ylidene-amine
134892-42-5 [RN]

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

Agn 190851 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.8±0.1 g/cm3
Boiling Point: 420.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.4±3.0 kJ/mol
Flash Point: 207.8±31.5 °C
Index of Refraction: 1.798
Molar Refractivity: 68.4±0.5 cm3
#H bond acceptors: 5
#H bond donors: 4
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.50
ACD/LogD (pH 5.5): -0.66
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.29
ACD/LogD (pH 7.4): -0.07
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 5.08
Polar Surface Area: 60 Å2
Polarizability: 27.1±0.5 10-24cm3
Surface Tension: 66.1±7.0 dyne/cm
Molar Volume: 160.3±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) =  -1.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  490.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  208.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.32E-010  (Modified Grain method)
    Subcooled liquid VP: 4.68E-008 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):  2.181e+005
       log Kow used: -1.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Vinyl/Allyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.99E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.506E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.44  (KowWin est)
  Log Kaw used:  -15.913  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.473
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8680
   Biowin2 (Non-Linear Model)     :   0.0317
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6225  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5424  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0856
   Biowin6 (MITI Non-Linear Model):   0.0021
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9226
 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):  6.24E-006 Pa (4.68E-008 mm Hg)
  Log Koa (Koawin est  ): 14.473
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.481 
       Octanol/air (Koa) model:  72.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.946 
       Mackay model           :  0.975 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 272.8915 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.220 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.288400 E-17 cm3/molecule-sec
      Half-Life =     3.974 Days (at 7E11 mol/cm3)
      Half-Life =     95.367 Hrs
   Fraction sorbed to airborne particulates (phi): 0.96 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4286
      Log Koc:  3.632 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -1.44 (estimated)

 Volatilization from Water:
    Henry LC:  2.99E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.37E+014  hours   (1.404E+013 days)
    Half-Life from Model Lake : 3.676E+015  hours   (1.532E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       1.13e-009       0.932        1000       
   Water     46.4            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 973 hr




                    

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