ChemSpider 2D Image | 6-bromo-1,8-naphthyridin-2-amine | C8H6BrN3

6-bromo-1,8-naphthyridin-2-amine

  • Molecular FormulaC8H6BrN3
  • Average mass224.057 Da
  • Monoisotopic mass222.974503 Da
  • ChemSpider ID13898880

More details:






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

1,8-Naphthyridin-2-amine, 6-bromo- [ACD/Index Name]
2-AMINO-6-BROMO-1,8-NAPHTHYRIDINE
64874-38-0 [RN]
6-Brom-1,8-naphthyridin-2-amin [German] [ACD/IUPAC Name]
6-bromo-1,8-naphthyridin-2-amine [ACD/IUPAC Name]
6-Bromo-1,8-naphtyridin-2-amine [French] [ACD/IUPAC Name]
MFCD09909648 [MDL number]
[64874-38-0] [RN]
2-Amino-6-bromo-1,8-diazanaphthalene
2-Amino-6-bromo-1,8-phthyridine
More...

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

CCRIS 4693 [DBID]

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

    Density: 1.7±0.1 g/cm3
    Boiling Point: 357.2±37.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 60.3±3.0 kJ/mol
    Flash Point: 169.8±26.5 °C
    Index of Refraction: 1.747
    Molar Refractivity: 52.2±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 1.94
    ACD/LogD (pH 5.5): 1.96
    ACD/BCF (pH 5.5): 18.03
    ACD/KOC (pH 5.5): 272.30
    ACD/LogD (pH 7.4): 1.98
    ACD/BCF (pH 7.4): 18.85
    ACD/KOC (pH 7.4): 284.69
    Polar Surface Area: 52 Å2
    Polarizability: 20.7±0.5 10-24cm3
    Surface Tension: 73.2±3.0 dyne/cm
    Molar Volume: 128.5±3.0 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) =  1.73
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  341.44  (Adapted Stein & Brown method)
        Melting Pt (deg C):  123.98  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  2.18E-005  (Modified Grain method)
        Subcooled liquid VP: 0.00021 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):  1088
           log Kow used: 1.73 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  53777 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aromatic Amines
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.27E-013  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  5.907E-009 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  1.73  (KowWin est)
      Log Kaw used:  -11.285  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  13.015
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.2968
       Biowin2 (Non-Linear Model)     :   0.0228
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.4331  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.2626  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.0875
       Biowin6 (MITI Non-Linear Model):   0.0397
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.1765
     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):  0.028 Pa (0.00021 mm Hg)
      Log Koa (Koawin est  ): 13.015
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.000107 
           Octanol/air (Koa) model:  2.54 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.00386 
           Mackay model           :  0.0085 
           Octanol/air (Koa) model:  0.995 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =   8.0794 E-12 cm3/molecule-sec
          Half-Life =     1.324 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    15.886 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.00618 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  4820
          Log Koc:  3.683 
    
     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 = 0.633 (BCF = 4.296)
           log Kow used: 1.73 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.27E-013 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 6.901E+009  hours   (2.875E+008 days)
        Half-Life from Model Lake : 7.528E+010  hours   (3.137E+009 days)
    
     Removal In Wastewater Treatment:
        Total removal:               2.06  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.97  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       1.35e-006       31.8         1000       
       Water     28.3            900          1000       
       Soil      71.6            1.8e+003     1000       
       Sediment  0.0836          8.1e+003     0          
         Persistence Time: 1.29e+003 hr
    
    
    
    
                        

    Click to predict properties on the Chemicalize site






    Advertisement