ChemSpider 2D Image | 6-Bromo[1,3]dioxolo[4,5-b]pyridine | C6H4BrNO2

6-Bromo[1,3]dioxolo[4,5-b]pyridine

  • Molecular FormulaC6H4BrNO2
  • Average mass202.005 Da
  • Monoisotopic mass200.942535 Da
  • ChemSpider ID10721538

More details:

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

1,3-Dioxolo[4,5-b]pyridine, 6-bromo- [ACD/Index Name]
6-Brom[1,3]dioxolo[4,5-b]pyridin [German] [ACD/IUPAC Name]
6-bromo-[1,3]dioxolo[4,5-b]pyridine
6-Bromo[1,3]dioxolo[4,5-b]pyridine [ACD/IUPAC Name]
6-Bromo[1,3]dioxolo[4,5-b]pyridine [French] [ACD/IUPAC Name]
76470-56-9 [RN]
6-Bromo-1,3-dioxolo[4,5-b]pyridine
6-Bromo-2H-[1,3]dioxolo[4,5-b]pyridine
MFCD13181528

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

    Density: 1.8±0.1 g/cm3
    Boiling Point: 251.5±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 46.9±3.0 kJ/mol
    Flash Point: 105.9±27.3 °C
    Index of Refraction: 1.611
    Molar Refractivity: 38.2±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 2.30
    ACD/LogD (pH 5.5): 1.85
    ACD/BCF (pH 5.5): 14.93
    ACD/KOC (pH 5.5): 240.90
    ACD/LogD (pH 7.4): 1.85
    ACD/BCF (pH 7.4): 14.93
    ACD/KOC (pH 7.4): 241.02
    Polar Surface Area: 31 Å2
    Polarizability: 15.1±0.5 10-24cm3
    Surface Tension: 60.8±3.0 dyne/cm
    Molar Volume: 110.0±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) =  2.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  249.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  59.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0129  (Modified Grain method)
    Subcooled liquid VP: 0.027 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):  552.5
       log Kow used: 2.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8748.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.98E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.206E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.21  (KowWin est)
  Log Kaw used:  -5.914  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.124
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6503
   Biowin2 (Non-Linear Model)     :   0.7893
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2863  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5383  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6711
   Biowin6 (MITI Non-Linear Model):   0.7023
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.5223
 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):  3.6 Pa (0.027 mm Hg)
  Log Koa (Koawin est  ): 8.124
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.33E-007 
       Octanol/air (Koa) model:  3.27E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.01E-005 
       Mackay model           :  6.67E-005 
       Octanol/air (Koa) model:  0.00261 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.4098 E-12 cm3/molecule-sec
      Half-Life =     2.426 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.106 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.84E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  83.47
      Log Koc:  1.922 

 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 = 1.003 (BCF = 10.06)
       log Kow used: 2.21 (estimated)

 Volatilization from Water:
    Henry LC:  2.98E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.793E+004  hours   (1164 days)
    Half-Life from Model Lake : 3.048E+005  hours   (1.27E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.49  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.39  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       0.231           58.2         1000       
   Water     20.6            900          1000       
   Soil      79.1            1.8e+003     1000       
   Sediment  0.105           8.1e+003     0          
     Persistence Time: 1.39e+003 hr

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