ChemSpider 2D Image | Methyl 2-bromo-3-[4-[2-(5-ethyl-2-pyridyl)ethoxy]phenyl]propionate | C19H22BrNO3

Methyl 2-bromo-3-[4-[2-(5-ethyl-2-pyridyl)ethoxy]phenyl]propionate

  • Molecular FormulaC19H22BrNO3
  • Average mass392.287 Da
  • Monoisotopic mass391.078308 Da
  • ChemSpider ID9785598

More details:

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

105355-25-7 [RN]
2-Bromo-3-{4-[2-(5-éthyl-2-pyridinyl)éthoxy]phényl}propanoate de méthyle [French] [ACD/IUPAC Name]
Benzenepropanoic acid, α-bromo-4-[2-(5-ethyl-2-pyridinyl)ethoxy]-, methyl ester [ACD/Index Name]
Methyl 2-bromo-3-(4-(2-(5-ethylpyridin-2-yl)ethoxy)phenyl)propanoate
Methyl 2-bromo-3-[4-[2-(5-ethyl-2-pyridyl)ethoxy]phenyl]propionate
Methyl 2-bromo-3-{4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl}propanoate [ACD/IUPAC Name]
Methyl 2-bromo-3-{4-[2-(5-ethylpyridin-2-yl)ethoxy]phenyl}propanoate
Methyl-2-brom-3-{4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl}propanoat [German] [ACD/IUPAC Name]
[105355-25-7] [RN]
[105359-66-8] [RN]
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 485.0±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.0±3.0 kJ/mol
    Flash Point: 247.1±28.7 °C
    Index of Refraction: 1.568
    Molar Refractivity: 98.0±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 4.05
    ACD/LogD (pH 5.5): 3.71
    ACD/BCF (pH 5.5): 329.99
    ACD/KOC (pH 5.5): 1800.45
    ACD/LogD (pH 7.4): 4.02
    ACD/BCF (pH 7.4): 669.53
    ACD/KOC (pH 7.4): 3653.02
    Polar Surface Area: 48 Å2
    Polarizability: 38.8±0.5 10-24cm3
    Surface Tension: 45.3±3.0 dyne/cm
    Molar Volume: 299.6±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) =  4.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  437.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  171.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.02E-008  (Modified Grain method)
    Subcooled liquid VP: 9.88E-007 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):  3.871
       log Kow used: 4.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.3908 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.63E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.027E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.97  (KowWin est)
  Log Kaw used:  -8.969  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.939
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8301
   Biowin2 (Non-Linear Model)     :   0.3580
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0046  (months      )
   Biowin4 (Primary Survey Model) :   3.3989  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0373
   Biowin6 (MITI Non-Linear Model):   0.0054
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8537
 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):  0.000132 Pa (9.88E-007 mm Hg)
  Log Koa (Koawin est  ): 13.939
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0228 
       Octanol/air (Koa) model:  21.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.451 
       Mackay model           :  0.646 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  39.4697 E-12 cm3/molecule-sec
      Half-Life =     0.271 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.252 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.548 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.059E+004
      Log Koc:  4.849 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.909E+000  L/mol-sec
  Kb Half-Life at pH 8:       2.757  days   
  Kb Half-Life at pH 7:      27.573  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.128 (BCF = 1343)
       log Kow used: 4.97 (estimated)

 Volatilization from Water:
    Henry LC:  2.63E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.409E+007  hours   (1.837E+006 days)
    Half-Life from Model Lake :  4.81E+008  hours   (2.004E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              76.73  percent
    Total biodegradation:        0.67  percent
    Total sludge adsorption:    76.06  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       0.000213        6.5          1000       
   Water     6.28            1.44e+003    1000       
   Soil      75.8            2.88e+003    1000       
   Sediment  17.9            1.3e+004     0          
     Persistence Time: 3.46e+003 hr

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