ChemSpider 2D Image | Ethyl 5,6-dichloronicotinate | C8H7Cl2NO2

Ethyl 5,6-dichloronicotinate

  • Molecular FormulaC8H7Cl2NO2
  • Average mass220.053 Da
  • Monoisotopic mass218.985382 Da
  • ChemSpider ID10766249

More details:






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

3-Pyridinecarboxylic acid, 5,6-dichloro-, ethyl ester [ACD/Index Name]
401566-69-6 [RN]
5,6-Dichloronicotinate d'éthyle [French] [ACD/IUPAC Name]
5,6-Dichloronicotinic acid ethyl ester
Ethyl 5,6-dichloronicotinate [ACD/IUPAC Name]
Ethyl-5,6-dichlornicotinat [German] [ACD/IUPAC Name]
[401566-69-6]
3-PYRIDINECARBOXYLIC ACID,5,6-DICHLORO-,ETHYL ESTER
5,6-dichloro-3-pyridinecarboxylic acid ethyl ester
5,6-Dichloro-nicotinic acid ethyl ester
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 281.3±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.0±3.0 kJ/mol
Flash Point: 123.9±25.9 °C
Index of Refraction: 1.541
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: 2.83
ACD/LogD (pH 5.5): 2.60
ACD/BCF (pH 5.5): 55.43
ACD/KOC (pH 5.5): 616.27
ACD/LogD (pH 7.4): 2.60
ACD/BCF (pH 7.4): 55.43
ACD/KOC (pH 7.4): 616.27
Polar Surface Area: 39 Å2
Polarizability: 20.0±0.5 10-24cm3
Surface Tension: 45.4±3.0 dyne/cm
Molar Volume: 161.0±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) =  2.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  280.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  70.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00206  (Modified Grain method)
    Subcooled liquid VP: 0.00553 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):  295.1
       log Kow used: 2.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3534.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.09E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.021E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.42  (KowWin est)
  Log Kaw used:  -4.068  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.488
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2976
   Biowin2 (Non-Linear Model)     :   0.1537
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2257  (months      )
   Biowin4 (Primary Survey Model) :   3.4098  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4463
   Biowin6 (MITI Non-Linear Model):   0.1694
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6000
 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):  0.737 Pa (0.00553 mm Hg)
  Log Koa (Koawin est  ): 6.488
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.07E-006 
       Octanol/air (Koa) model:  7.55E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000147 
       Mackay model           :  0.000325 
       Octanol/air (Koa) model:  6.04E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.6789 E-12 cm3/molecule-sec
      Half-Life =     6.371 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    76.452 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000236 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  382.9
      Log Koc:  2.583 

 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 = 1.163 (BCF = 14.56)
       log Kow used: 2.42 (estimated)

 Volatilization from Water:
    Henry LC:  2.09E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      417.1  hours   (17.38 days)
    Half-Life from Model Lake :       4674  hours   (194.8 days)

 Removal In Wastewater Treatment:
    Total removal:               3.00  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.79  percent
    Total to Air:                0.12  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.63            153          1000       
   Water     21.5            1.44e+003    1000       
   Soil      76.7            2.88e+003    1000       
   Sediment  0.159           1.3e+004     0          
     Persistence Time: 1.35e+003 hr




                    

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