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Search term: 54453-93-9 (Found by approved synonym)
ChemSpider 2D Image | Ethyl 2-chloroisonicotinate | C8H8ClNO2

Ethyl 2-chloroisonicotinate

  • Molecular FormulaC8H8ClNO2
  • Average mass185.608 Da
  • Monoisotopic mass185.024353 Da
  • ChemSpider ID2043640

More details:

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

2-Chloroisonicotinate d'éthyle [French] [ACD/IUPAC Name]
2-Chloropyridine-4-carboxylic acid ethyl ester
4-Pyridinecarboxylic acid, 2-chloro-, ethyl ester [ACD/Index Name]
54453-93-9 [RN]
Ethyl 2-chloroisonicotinate [ACD/IUPAC Name]
ethyl 2-chloropyridine-4-carboxylate
Ethyl-2-chlorisonicotinat [German] [ACD/IUPAC Name]
[54453-93-9] [RN]
2-Chloro-4-(ethoxycarbonyl)pyridine
2-Chloro-4-pyridinecarboxylic acid ethyl ester
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
E4 [DBID]
MFCD04114259 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 269.2±20.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 50.7±3.0 kJ/mol
    Flash Point: 116.6±21.8 °C
    Index of Refraction: 1.525
    Molar Refractivity: 45.6±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.15
    ACD/LogD (pH 5.5): 1.73
    ACD/BCF (pH 5.5): 12.11
    ACD/KOC (pH 5.5): 207.49
    ACD/LogD (pH 7.4): 1.73
    ACD/BCF (pH 7.4): 12.11
    ACD/KOC (pH 7.4): 207.49
    Polar Surface Area: 39 Å2
    Polarizability: 18.1±0.5 10-24cm3
    Surface Tension: 43.2±3.0 dyne/cm
    Molar Volume: 149.0±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) =  1.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  253.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  52.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0123  (Modified Grain method)
    Subcooled liquid VP: 0.0222 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):  1575
       log Kow used: 1.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14665 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.82E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.907E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.78  (KowWin est)
  Log Kaw used:  -3.938  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.718
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4964
   Biowin2 (Non-Linear Model)     :   0.6897
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5084  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6248  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5508
   Biowin6 (MITI Non-Linear Model):   0.4363
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9069
 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):  2.96 Pa (0.0222 mm Hg)
  Log Koa (Koawin est  ): 5.718
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.01E-006 
       Octanol/air (Koa) model:  1.28E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.66E-005 
       Mackay model           :  8.11E-005 
       Octanol/air (Koa) model:  1.03E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.7205 E-12 cm3/molecule-sec
      Half-Life =     6.217 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    74.601 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.88E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  231.6
      Log Koc:  2.365 

 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 = 0.667 (BCF = 4.645)
       log Kow used: 1.78 (estimated)

 Volatilization from Water:
    Henry LC:  2.82E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      284.2  hours   (11.84 days)
    Half-Life from Model Lake :       3215  hours   (134 days)

 Removal In Wastewater Treatment:
    Total removal:               2.24  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.99  percent
    Total to Air:                0.16  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.99            149          1000       
   Water     34.6            900          1000       
   Soil      62.3            1.8e+003     1000       
   Sediment  0.107           8.1e+003     0          
     Persistence Time: 775 hr

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