ChemSpider 2D Image | [2-[(3,5-dichloro-6-methyl-2-pyridyl)amino]-2-oxo-ethyl] 2-(3,4,5-trimethoxyphenyl)acetate | C19H20Cl2N2O6

[2-[(3,5-dichloro-6-methyl-2-pyridyl)amino]-2-oxo-ethyl] 2-(3,4,5-trimethoxyphenyl)acetate

  • Molecular FormulaC19H20Cl2N2O6
  • Average mass443.278 Da
  • Monoisotopic mass442.069855 Da
  • ChemSpider ID11822616

More details:

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

Density: 1.4±0.1 g/cm3
Boiling Point: 581.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.9±3.0 kJ/mol
Flash Point: 305.4±30.1 °C
Index of Refraction: 1.584
Molar Refractivity: 108.8±0.3 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 4.02
ACD/LogD (pH 5.5): 3.57
ACD/BCF (pH 5.5): 301.74
ACD/KOC (pH 5.5): 2072.61
ACD/LogD (pH 7.4): 3.56
ACD/BCF (pH 7.4): 299.42
ACD/KOC (pH 7.4): 2056.68
Polar Surface Area: 96 Å2
Polarizability: 43.1±0.5 10-24cm3
Surface Tension: 49.2±3.0 dyne/cm
Molar Volume: 325.1±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) =  3.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  564.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  242.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.63E-012  (Modified Grain method)
    Subcooled liquid VP: 6.03E-010 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):  4.466
       log Kow used: 3.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  22.983 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.38E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.435E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.00  (KowWin est)
  Log Kaw used:  -16.249  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.249
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9065
   Biowin2 (Non-Linear Model)     :   0.9967
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3541  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3875  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4893
   Biowin6 (MITI Non-Linear Model):   0.0553
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1819
 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):  8.04E-008 Pa (6.03E-010 mm Hg)
  Log Koa (Koawin est  ): 19.249
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  37.3 
       Octanol/air (Koa) model:  4.36E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 204.0351 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.629 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5861
      Log Koc:  3.768 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.980E-001  L/mol-sec
  Kb Half-Life at pH 8:      16.110  days   
  Kb Half-Life at pH 7:     161.095  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.613 (BCF = 41.05)
       log Kow used: 3.00 (estimated)

 Volatilization from Water:
    Henry LC:  1.38E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.933E+014  hours   (3.722E+013 days)
    Half-Life from Model Lake : 9.745E+015  hours   (4.06E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               5.69  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.57  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       6.95e-009       1.26         1000       
   Water     6.84            4.32e+003    1000       
   Soil      93              8.64e+003    1000       
   Sediment  0.193           3.89e+004    0          
     Persistence Time: 6.49e+003 hr

Click to predict properties on the Chemicalize site


Advertisement