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ChemSpider 2D Image | Ethyl 6-(chloromethyl)-2-pyridinecarboxylate | C9H10ClNO2

Ethyl 6-(chloromethyl)-2-pyridinecarboxylate

  • Molecular FormulaC9H10ClNO2
  • Average mass199.634 Da
  • Monoisotopic mass199.040009 Da
  • ChemSpider ID13774636

More details:






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

2-Pyridinecarboxylic acid, 6-(chloromethyl)-, ethyl ester [ACD/Index Name]
6-(Chlorométhyl)-2-pyridinecarboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 6-(chloromethyl)-2-pyridinecarboxylate [ACD/IUPAC Name]
ethyl 6-(chloromethyl)pyridine-2-carboxylate
Ethyl-6-(chlormethyl)-2-pyridincarboxylat [German] [ACD/IUPAC Name]
[49668-99-7]
2-Pyridinecarboxylicacid, 6-(chloromethyl)-, ethyl ester
49668-99-7 [RN]
'49668-99-7
6-(chloromethyl)-2-pyridinecarboxylic acid ethyl ester
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-37178]
    • Safety:

      20/21/22 Novochemy [NC-37178]
      20/21/36/37/39 Novochemy [NC-37178]
      GHS07; GHS09 Novochemy [NC-37178]
      H332; H403 Novochemy [NC-37178]
      P102; P210; P262; P270; P302+P352; P308+P313 Novochemy [NC-37178]
      Warning Novochemy [NC-37178]
      Xn Novochemy [NC-37178]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 316.3±32.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.8±3.0 kJ/mol
Flash Point: 145.1±25.1 °C
Index of Refraction: 1.525
Molar Refractivity: 50.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.30
ACD/LogD (pH 5.5): 1.70
ACD/BCF (pH 5.5): 11.48
ACD/KOC (pH 5.5): 199.72
ACD/LogD (pH 7.4): 1.70
ACD/BCF (pH 7.4): 11.48
ACD/KOC (pH 7.4): 199.73
Polar Surface Area: 39 Å2
Polarizability: 20.0±0.5 10-24cm3
Surface Tension: 42.8±3.0 dyne/cm
Molar Volume: 164.8±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) =  1.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  287.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  69.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00144  (Modified Grain method)
    Subcooled liquid VP: 0.0038 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):  1829
       log Kow used: 1.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  25443 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 :   2.34E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.068E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.62  (KowWin est)
  Log Kaw used:  -6.019  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.639
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5607
   Biowin2 (Non-Linear Model)     :   0.6819
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5109  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6693  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4483
   Biowin6 (MITI Non-Linear Model):   0.2305
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.2871
 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):  0.507 Pa (0.0038 mm Hg)
  Log Koa (Koawin est  ): 7.639
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.92E-006 
       Octanol/air (Koa) model:  1.07E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000214 
       Mackay model           :  0.000473 
       Octanol/air (Koa) model:  0.000855 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.1028 E-12 cm3/molecule-sec
      Half-Life =     5.086 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    61.037 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000344 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  447.5
      Log Koc:  2.651 

 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 = 0.545 (BCF = 3.507)
       log Kow used: 1.62 (estimated)

 Volatilization from Water:
    Henry LC:  2.34E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.535E+004  hours   (1473 days)
    Half-Life from Model Lake : 3.858E+005  hours   (1.607E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.01  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.92  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       0.243           122          1000       
   Water     31.2            900          1000       
   Soil      68.5            1.8e+003     1000       
   Sediment  0.0849          8.1e+003     0          
     Persistence Time: 1.17e+003 hr




                    

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