ChemSpider 2D Image | 3,5-Dibromo-2-ethoxy-4-methylpyridine | C8H9Br2NO

3,5-Dibromo-2-ethoxy-4-methylpyridine

  • Molecular FormulaC8H9Br2NO
  • Average mass294.971 Da
  • Monoisotopic mass292.905060 Da
  • ChemSpider ID3925702

More details:

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

3,5-Dibrom-2-ethoxy-4-methylpyridin [German] [ACD/IUPAC Name]
3,5-Dibromo-2-ethoxy-4-methylpyridine [ACD/IUPAC Name]
3,5-Dibromo-2-éthoxy-4-méthylpyridine [French] [ACD/IUPAC Name]
610279-05-5 [RN]
Pyridine, 3,5-dibromo-2-ethoxy-4-methyl- [ACD/Index Name]
MFCD06254610

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

Density: 1.7±0.1 g/cm3
Boiling Point: 282.1±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 50.0±3.0 kJ/mol
Flash Point: 124.4±25.9 °C
Index of Refraction: 1.564
Molar Refractivity: 55.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.38
ACD/LogD (pH 5.5): 3.73
ACD/BCF (pH 5.5): 405.28
ACD/KOC (pH 5.5): 2559.98
ACD/LogD (pH 7.4): 3.73
ACD/BCF (pH 7.4): 405.28
ACD/KOC (pH 7.4): 2559.99
Polar Surface Area: 22 Å2
Polarizability: 22.1±0.5 10-24cm3
Surface Tension: 41.7±3.0 dyne/cm
Molar Volume: 171.8±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) =  4.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  293.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  89.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000665  (Modified Grain method)
    Subcooled liquid VP: 0.00276 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):  3.688
       log Kow used: 4.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1083.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.85E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.998E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.16  (KowWin est)
  Log Kaw used:  -4.442  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.602
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4184
   Biowin2 (Non-Linear Model)     :   0.0339
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9282  (months      )
   Biowin4 (Primary Survey Model) :   3.1050  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4294
   Biowin6 (MITI Non-Linear Model):   0.2233
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1344
 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):  0.368 Pa (0.00276 mm Hg)
  Log Koa (Koawin est  ): 8.602
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.15E-006 
       Octanol/air (Koa) model:  9.82E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000294 
       Mackay model           :  0.000652 
       Octanol/air (Koa) model:  0.00779 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.4649 E-12 cm3/molecule-sec
      Half-Life =     1.654 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.854 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000473 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  981.7
      Log Koc:  2.992 

 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 = 2.502 (BCF = 317.8)
       log Kow used: 4.16 (estimated)

 Volatilization from Water:
    Henry LC:  8.85E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1138  hours   (47.42 days)
    Half-Life from Model Lake : 1.256E+004  hours   (523.3 days)

 Removal In Wastewater Treatment:
    Total removal:              37.88  percent
    Total biodegradation:        0.38  percent
    Total sludge adsorption:    37.47  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.592           39.7         1000       
   Water     12.3            1.44e+003    1000       
   Soil      81.6            2.88e+003    1000       
   Sediment  5.46            1.3e+004     0          
     Persistence Time: 1.83e+003 hr

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