ChemSpider 2D Image | Methyl 5-bromonicotinoylacetate | C9H8BrNO3

Methyl 5-bromonicotinoylacetate

  • Molecular FormulaC9H8BrNO3
  • Average mass258.069 Da
  • Monoisotopic mass256.968750 Da
  • ChemSpider ID2018482

More details:

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

205985-97-3 [RN]
3-(5-Bromo-3-pyridinyl)-3-oxopropanoate de méthyle [French] [ACD/IUPAC Name]
3-Pyridinepropanoic acid, 5-bromo-β-oxo-, methyl ester [ACD/Index Name]
Methyl 3-(5-bromo-3-pyridinyl)-3-oxopropanoate [ACD/IUPAC Name]
Methyl 3-(5-bromopyridin-3-yl)-3-oxopropanoate
Methyl 5-bromo-β-oxo-3-pyridinepropanoate
Methyl 5-bromonicotinoylacetate
Methyl-3-(5-brom-3-pyridinyl)-3-oxopropanoat [German] [ACD/IUPAC Name]
[205985-97-3] [RN]
Methyl (5-bromonicotinoyl)acetate, Methyl 3-(5-bromopyridin-3-yl)-3-oxopropionate
More...

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

MFCD00216527 [DBID]
ZINC00153864 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 334.0±32.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.7±3.0 kJ/mol
Flash Point: 155.8±25.1 °C
Index of Refraction: 1.549
Molar Refractivity: 53.1±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.31
ACD/LogD (pH 5.5): 1.48
ACD/BCF (pH 5.5): 7.87
ACD/KOC (pH 5.5): 152.37
ACD/LogD (pH 7.4): 1.48
ACD/BCF (pH 7.4): 7.85
ACD/KOC (pH 7.4): 151.95
Polar Surface Area: 56 Å2
Polarizability: 21.1±0.5 10-24cm3
Surface Tension: 49.0±3.0 dyne/cm
Molar Volume: 166.9±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) =  0.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  315.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  98.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000168  (Modified Grain method)
    Subcooled liquid VP: 0.000859 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):  3523
       log Kow used: 0.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.4739e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.22E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.619E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.92  (KowWin est)
  Log Kaw used:  -9.302  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.222
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5408
   Biowin2 (Non-Linear Model)     :   0.4145
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3964  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5099  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6136
   Biowin6 (MITI Non-Linear Model):   0.5515
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9172
 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):  0.115 Pa (0.000859 mm Hg)
  Log Koa (Koawin est  ): 10.222
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.62E-005 
       Octanol/air (Koa) model:  0.00409 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000945 
       Mackay model           :  0.00209 
       Octanol/air (Koa) model:  0.247 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.5329 E-12 cm3/molecule-sec
      Half-Life =    20.070 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00152 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  39.11
      Log Koc:  1.592 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.704E-001  L/mol-sec
  Kb Half-Life at pH 8:      14.063  days   
  Kb Half-Life at pH 7:     140.631  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.92 (estimated)

 Volatilization from Water:
    Henry LC:  1.22E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.709E+007  hours   (3.212E+006 days)
    Half-Life from Model Lake :  8.41E+008  hours   (3.504E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       0.00016         482          1000       
   Water     41.5            900          1000       
   Soil      58.4            1.8e+003     1000       
   Sediment  0.0862          8.1e+003     0          
     Persistence Time: 1.04e+003 hr

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