ChemSpider 2D Image | Ethyl 2,6-dibromoisonicotinate | C8H7Br2NO2

Ethyl 2,6-dibromoisonicotinate

  • Molecular FormulaC8H7Br2NO2
  • Average mass308.955 Da
  • Monoisotopic mass306.884338 Da
  • ChemSpider ID160840

More details:

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

2,6-Dibromoisonicotinate d'éthyle [French] [ACD/IUPAC Name]
4-Pyridinecarboxylic acid, 2,6-dibromo-, ethyl ester [ACD/Index Name]
90050-70-7 [RN]
Ethyl 2,6-dibromo-4-pyridinecarboxylate
Ethyl 2,6-dibromoisonicotinate [ACD/IUPAC Name]
Ethyl-2,6-dibromisonicotinat [German] [ACD/IUPAC Name]
T6NJ BE DVO2 FE [WLN]
ETHYL-2,6-DIBROMOPYRIDINE-4-CARBOXYLATE
MFCD11042544

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

    Density: 1.8±0.1 g/cm3
    Boiling Point: 333.5±37.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 57.6±3.0 kJ/mol
    Flash Point: 155.5±26.5 °C
    Index of Refraction: 1.577
    Molar Refractivity: 56.1±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.80
    ACD/LogD (pH 5.5): 2.82
    ACD/BCF (pH 5.5): 81.37
    ACD/KOC (pH 5.5): 811.16
    ACD/LogD (pH 7.4): 2.82
    ACD/BCF (pH 7.4): 81.37
    ACD/KOC (pH 7.4): 811.16
    Polar Surface Area: 39 Å2
    Polarizability: 22.3±0.5 10-24cm3
    Surface Tension: 48.5±3.0 dyne/cm
    Molar Volume: 169.4±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) =  2.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  311.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  98.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000206  (Modified Grain method)
    Subcooled liquid VP: 0.00108 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):  35.55
       log Kow used: 2.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  988.39 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.57E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.356E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.91  (KowWin est)
  Log Kaw used:  -6.408  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.318
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3994
   Biowin2 (Non-Linear Model)     :   0.0917
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1705  (months      )
   Biowin4 (Primary Survey Model) :   3.3052  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5030
   Biowin6 (MITI Non-Linear Model):   0.3288
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.4046
 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):  0.144 Pa (0.00108 mm Hg)
  Log Koa (Koawin est  ): 9.318
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.08E-005 
       Octanol/air (Koa) model:  0.000511 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000752 
       Mackay model           :  0.00166 
       Octanol/air (Koa) model:  0.0392 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.6948 E-12 cm3/molecule-sec
      Half-Life =     6.311 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    75.732 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00121 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  375.1
      Log Koc:  2.574 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.776E-002  L/mol-sec
  Kb Half-Life at pH 8:     212.462  days   
  Kb Half-Life at pH 7:       5.817  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.541 (BCF = 34.78)
       log Kow used: 2.91 (estimated)

 Volatilization from Water:
    Henry LC:  9.57E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.075E+005  hours   (4481 days)
    Half-Life from Model Lake : 1.173E+006  hours   (4.889E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               4.99  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.88  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       0.0475          151          1000       
   Water     11.4            1.44e+003    1000       
   Soil      88.4            2.88e+003    1000       
   Sediment  0.231           1.3e+004     0          
     Persistence Time: 2.58e+003 hr

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