ChemSpider 2D Image | Ethyl 2-chloro-6-methylisonicotinate | C9H10ClNO2

Ethyl 2-chloro-6-methylisonicotinate

  • Molecular FormulaC9H10ClNO2
  • Average mass199.634 Da
  • Monoisotopic mass199.040009 Da
  • ChemSpider ID13493409

More details:






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

2-Chloro-6-méthylisonicotinate d'éthyle [French] [ACD/IUPAC Name]
2-Chloro-6-methylpyridine-4-carboxylic acid ethyl ester
3998-88-7 [RN]
4-Pyridinecarboxylic acid, 2-chloro-6-methyl-, ethyl ester [ACD/Index Name]
Ethyl 2-chloro-6-methyl-4-pyridinecarboxylate
Ethyl 2-chloro-6-methylisonicotinate [ACD/IUPAC Name]
Ethyl 2-chloro-6-methylpyridine-4-carboxylate
Ethyl-2-chlor-6-methylisonicotinat [German] [ACD/IUPAC Name]
MFCD09842151 [MDL number]
T6NJ BG DVO2 F1 [WLN]
More...

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

CCRIS 4693 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-24287]
    • Safety:

      20/21/22 Novochemy [NC-24287]
      20/21/36/37/39 Novochemy [NC-24287]
      26-37 Alfa Aesar H27778
      36/37/38 Alfa Aesar H27778
      GHS07; GHS09 Novochemy [NC-24287]
      H315-H319-H335 Alfa Aesar H27778
      H332; H403 Novochemy [NC-24287]
      IRRITANT Alfa Aesar H27778
      P102; P210; P262; P270; P302+P352; P308+P313 Novochemy [NC-24287]
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar H27778
      Warning Alfa Aesar H27778
      Warning Novochemy [NC-24287]
      WARNING: Irritates lungs, eyes, skin Alfa Aesar H27778
      Xn Novochemy [NC-24287]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 286.3±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.5±3.0 kJ/mol
Flash Point: 127.0±25.9 °C
Index of Refraction: 1.523
Molar Refractivity: 50.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.61
ACD/LogD (pH 5.5): 2.60
ACD/BCF (pH 5.5): 55.80
ACD/KOC (pH 5.5): 619.22
ACD/LogD (pH 7.4): 2.60
ACD/BCF (pH 7.4): 55.80
ACD/KOC (pH 7.4): 619.22
Polar Surface Area: 39 Å2
Polarizability: 20.0±0.5 10-24cm3
Surface Tension: 41.5±3.0 dyne/cm
Molar Volume: 165.3±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) =  2.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  270.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  67.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00372  (Modified Grain method)
    Subcooled liquid VP: 0.00927 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):  456.4
       log Kow used: 2.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4704.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.11E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.141E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.32  (KowWin est)
  Log Kaw used:  -3.896  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.216
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5444
   Biowin2 (Non-Linear Model)     :   0.7644
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4026  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5361  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5424
   Biowin6 (MITI Non-Linear Model):   0.3836
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6305
 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):  1.24 Pa (0.00927 mm Hg)
  Log Koa (Koawin est  ): 6.216
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.43E-006 
       Octanol/air (Koa) model:  4.04E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.77E-005 
       Mackay model           :  0.000194 
       Octanol/air (Koa) model:  3.23E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.9512 E-12 cm3/molecule-sec
      Half-Life =     5.482 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    65.779 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000141 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  375.1
      Log Koc:  2.574 

 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 = 1.088 (BCF = 12.26)
       log Kow used: 2.32 (estimated)

 Volatilization from Water:
    Henry LC:  3.11E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      267.4  hours   (11.14 days)
    Half-Life from Model Lake :       3036  hours   (126.5 days)

 Removal In Wastewater Treatment:
    Total removal:               2.85  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.57  percent
    Total to Air:                0.17  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.31            132          1000       
   Water     24.9            900          1000       
   Soil      72.7            1.8e+003     1000       
   Sediment  0.15            8.1e+003     0          
     Persistence Time: 932 hr




                    

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