ChemSpider 2D Image | Methyl 2-bromo-4-(4-chlorophenyl)nicotinate | C13H9BrClNO2

Methyl 2-bromo-4-(4-chlorophenyl)nicotinate

  • Molecular FormulaC13H9BrClNO2
  • Average mass326.573 Da
  • Monoisotopic mass324.950500 Da
  • ChemSpider ID14271077

More details:

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

147078-80-6 [RN]
2-Bromo-4-(4-chlorophényl)nicotinate de méthyle [French] [ACD/IUPAC Name]
3-Pyridinecarboxylic acid, 2-bromo-4-(4-chlorophenyl)-, methyl ester [ACD/Index Name]
Methyl 2-bromo-4-(4-chlorophenyl)-3-pyridinecarboxylate
Methyl 2-bromo-4-(4-chlorophenyl)nicotinate [ACD/IUPAC Name]
Methyl-2-brom-4-(4-chlorphenyl)nicotinat [German] [ACD/IUPAC Name]
2-Bromo-4-(4-chlorophenyl)nicotinic acid methyl ester
2-Bromo-4-(4-chlorophenyl)-nicotinic acid methyl ester
2-Bromo-4-(4-chloro-phenyl)-nicotinic acid methyl ester
METHYL 2-BROMO-4-(4-CHLOROPHENYL)PYRIDINE-3-CARBOXYLATE
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.5±0.1 g/cm3
Boiling Point: 401.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.3±3.0 kJ/mol
Flash Point: 196.8±28.7 °C
Index of Refraction: 1.601
Molar Refractivity: 73.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.31
ACD/LogD (pH 5.5): 4.01
ACD/BCF (pH 5.5): 653.36
ACD/KOC (pH 5.5): 3603.21
ACD/LogD (pH 7.4): 4.01
ACD/BCF (pH 7.4): 653.36
ACD/KOC (pH 7.4): 3603.21
Polar Surface Area: 39 Å2
Polarizability: 29.1±0.5 10-24cm3
Surface Tension: 49.0±3.0 dyne/cm
Molar Volume: 214.0±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) =  3.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  388.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  142.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.01E-006  (Modified Grain method)
    Subcooled liquid VP: 1.54E-005 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):  3.709
       log Kow used: 3.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  56.896 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.03E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.170E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.94  (KowWin est)
  Log Kaw used:  -7.376  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.316
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3189
   Biowin2 (Non-Linear Model)     :   0.0531
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0609  (months      )
   Biowin4 (Primary Survey Model) :   3.2679  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2735
   Biowin6 (MITI Non-Linear Model):   0.0525
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5946
 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):  0.00205 Pa (1.54E-005 mm Hg)
  Log Koa (Koawin est  ): 11.316
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00146 
       Octanol/air (Koa) model:  0.0508 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0501 
       Mackay model           :  0.105 
       Octanol/air (Koa) model:  0.803 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.1768 E-12 cm3/molecule-sec
      Half-Life =     9.089 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =   109.065 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0774 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8006
      Log Koc:  3.903 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.998E-002  L/mol-sec
  Kb Half-Life at pH 8:     200.670  days   
  Kb Half-Life at pH 7:       5.494  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.332 (BCF = 215)
       log Kow used: 3.94 (estimated)

 Volatilization from Water:
    Henry LC:  1.03E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.027E+006  hours   (4.28E+004 days)
    Half-Life from Model Lake : 1.121E+007  hours   (4.669E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              27.40  percent
    Total biodegradation:        0.30  percent
    Total sludge adsorption:    27.10  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       0.00509         218          1000       
   Water     8.58            1.44e+003    1000       
   Soil      89.2            2.88e+003    1000       
   Sediment  2.22            1.3e+004     0          
     Persistence Time: 2.91e+003 hr

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