ChemSpider 2D Image | Ethyl 4,6-dichloro-2-methylnicotinate | C9H9Cl2NO2

Ethyl 4,6-dichloro-2-methylnicotinate

  • Molecular FormulaC9H9Cl2NO2
  • Average mass234.079 Da
  • Monoisotopic mass233.001038 Da
  • ChemSpider ID2066466

More details:

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

3-Pyridinecarboxylic acid, 4,6-dichloro-2-methyl-, ethyl ester [ACD/Index Name]
4,6-Dichloro-2-méthylnicotinate d'éthyle [French] [ACD/IUPAC Name]
686279-09-4 [RN]
Ethyl 4,6-dichloro-2-methylnicotinate [ACD/IUPAC Name]
Ethyl-4,6-dichlor-2-methylnicotinat [German] [ACD/IUPAC Name]
[686279-09-4] [RN]
2621-70-7 [RN]
4,6-dichloro-2-methyl-3-carbethoxypyridine
4,6-Dichloro-2-methyl-3-pyridinecarboxylic acid ethyl ester
4,6-DICHLORO-2-METHYL-NICOTINIC ACID ETHYL ESTER
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 283.0±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 52.2±3.0 kJ/mol
    Flash Point: 125.0±25.9 °C
    Index of Refraction: 1.537
    Molar Refractivity: 55.4±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.66
    ACD/LogD (pH 5.5): 2.98
    ACD/BCF (pH 5.5): 108.22
    ACD/KOC (pH 5.5): 994.84
    ACD/LogD (pH 7.4): 2.98
    ACD/BCF (pH 7.4): 108.22
    ACD/KOC (pH 7.4): 994.85
    Polar Surface Area: 39 Å2
    Polarizability: 21.9±0.5 10-24cm3
    Surface Tension: 43.6±3.0 dyne/cm
    Molar Volume: 177.2±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) =  2.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  295.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  83.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000683  (Modified Grain method)
    Subcooled liquid VP: 0.00246 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):  84.59
       log Kow used: 2.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1121.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.31E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.487E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.97  (KowWin est)
  Log Kaw used:  -4.025  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.995
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3455
   Biowin2 (Non-Linear Model)     :   0.2095
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1199  (months      )
   Biowin4 (Primary Survey Model) :   3.3210  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4378
   Biowin6 (MITI Non-Linear Model):   0.1409
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3237
 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):  0.328 Pa (0.00246 mm Hg)
  Log Koa (Koawin est  ): 6.995
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.15E-006 
       Octanol/air (Koa) model:  2.43E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00033 
       Mackay model           :  0.000731 
       Octanol/air (Koa) model:  0.000194 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.9522 E-12 cm3/molecule-sec
      Half-Life =     5.479 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    65.747 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000531 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  633.1
      Log Koc:  2.801 

 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 = 1.585 (BCF = 38.43)
       log Kow used: 2.97 (estimated)

 Volatilization from Water:
    Henry LC:  2.31E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      389.3  hours   (16.22 days)
    Half-Life from Model Lake :       4376  hours   (182.3 days)

 Removal In Wastewater Treatment:
    Total removal:               5.56  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.32  percent
    Total to Air:                0.13  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.3             131          1000       
   Water     16              1.44e+003    1000       
   Soil      82.4            2.88e+003    1000       
   Sediment  0.373           1.3e+004     0          
     Persistence Time: 1.58e+003 hr

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