ChemSpider 2D Image | 3,5-Dichlorobenzyl 2,6-dichloroisonicotinate | C13H7Cl4NO2

3,5-Dichlorobenzyl 2,6-dichloroisonicotinate

  • Molecular FormulaC13H7Cl4NO2
  • Average mass351.012 Da
  • Monoisotopic mass348.923096 Da
  • ChemSpider ID2077664

More details:

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

2,6-Dichloroisonicotinate de 3,5-dichlorobenzyle [French] [ACD/IUPAC Name]
3,5-Dichlorbenzyl-2,6-dichlorisonicotinat [German] [ACD/IUPAC Name]
3,5-Dichlorobenzyl 2,6-dichloroisonicotinate [ACD/IUPAC Name]
4-Pyridinecarboxylic acid, 2,6-dichloro-, (3,5-dichlorophenyl)methyl ester [ACD/Index Name]
261714-59-4 [RN]
MFCD00177284 [MDL number]

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

ZINC02555942 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 466.7±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 72.9±3.0 kJ/mol
Flash Point: 236.0±27.3 °C
Index of Refraction: 1.617
Molar Refractivity: 80.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.34
ACD/LogD (pH 5.5): 5.44
ACD/BCF (pH 5.5): 8003.63
ACD/KOC (pH 5.5): 21655.25
ACD/LogD (pH 7.4): 5.44
ACD/BCF (pH 7.4): 8003.63
ACD/KOC (pH 7.4): 21655.25
Polar Surface Area: 39 Å2
Polarizability: 31.8±0.5 10-24cm3
Surface Tension: 54.3±3.0 dyne/cm
Molar Volume: 229.1±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) =  4.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  400.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  155.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.76E-007  (Modified Grain method)
    Subcooled liquid VP: 8.2E-006 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):  0.3798
       log Kow used: 4.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.84185 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.40E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.572E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.93  (KowWin est)
  Log Kaw used:  -3.745  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.675
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1296
   Biowin2 (Non-Linear Model)     :   0.0005
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5231  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8902  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0118
   Biowin6 (MITI Non-Linear Model):   0.0024
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4446
 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):  0.00109 Pa (8.2E-006 mm Hg)
  Log Koa (Koawin est  ): 8.675
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00274 
       Octanol/air (Koa) model:  0.000116 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0902 
       Mackay model           :  0.18 
       Octanol/air (Koa) model:  0.00921 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.9334 E-12 cm3/molecule-sec
      Half-Life =     2.719 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    32.631 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.135 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.146E+004
      Log Koc:  4.332 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.264E-001  L/mol-sec
  Kb Half-Life at pH 8:      63.443  days   
  Kb Half-Life at pH 7:       1.737  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.093 (BCF = 1238)
       log Kow used: 4.93 (estimated)

 Volatilization from Water:
    Henry LC:  4.4E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      251.2  hours   (10.47 days)
    Half-Life from Model Lake :       2898  hours   (120.7 days)

 Removal In Wastewater Treatment:
    Total removal:              75.38  percent
    Total biodegradation:        0.66  percent
    Total sludge adsorption:    74.67  percent
    Total to Air:                0.05  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.229           65.3         1000       
   Water     4.21            4.32e+003    1000       
   Soil      78.1            8.64e+003    1000       
   Sediment  17.5            3.89e+004    0          
     Persistence Time: 6.05e+003 hr

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