ChemSpider 2D Image | 1-[(3,5-Dichloro-2-pyridinyl)amino]-1-oxo-2-propanyl (3,4,5-trimethoxyphenyl)acetate | C19H20Cl2N2O6

1-[(3,5-Dichloro-2-pyridinyl)amino]-1-oxo-2-propanyl (3,4,5-trimethoxyphenyl)acetate

  • Molecular FormulaC19H20Cl2N2O6
  • Average mass443.278 Da
  • Monoisotopic mass442.069855 Da
  • ChemSpider ID4390255

More details:

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

(3,4,5-Triméthoxyphényl)acétate de 1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxo-2-propanyle [French] [ACD/IUPAC Name]
1-[(3,5-Dichlor-2-pyridinyl)amino]-1-oxo-2-propanyl-(3,4,5-trimethoxyphenyl)acetat [German] [ACD/IUPAC Name]
1-[(3,5-Dichloro-2-pyridinyl)amino]-1-oxo-2-propanyl (3,4,5-trimethoxyphenyl)acetate [ACD/IUPAC Name]
Benzeneacetic acid, 3,4,5-trimethoxy-, 2-[(3,5-dichloro-2-pyridinyl)amino]-1-methyl-2-oxoethyl ester [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 589.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 88.0±3.0 kJ/mol
Flash Point: 310.6±30.1 °C
Index of Refraction: 1.581
Molar Refractivity: 108.6±0.3 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 3.90
ACD/LogD (pH 5.5): 3.60
ACD/BCF (pH 5.5): 319.33
ACD/KOC (pH 5.5): 2158.42
ACD/LogD (pH 7.4): 3.60
ACD/BCF (pH 7.4): 318.22
ACD/KOC (pH 7.4): 2150.89
Polar Surface Area: 96 Å2
Polarizability: 43.0±0.5 10-24cm3
Surface Tension: 48.7±3.0 dyne/cm
Molar Volume: 325.7±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) =  2.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  557.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  239.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.37E-012  (Modified Grain method)
    Subcooled liquid VP: 9.14E-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):  5.763
       log Kow used: 2.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  37.497 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.66E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.423E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.87  (KowWin est)
  Log Kaw used:  -16.168  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.038
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8518
   Biowin2 (Non-Linear Model)     :   0.9942
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4290  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.4560  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3564
   Biowin6 (MITI Non-Linear Model):   0.0283
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1770
 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):  1.22E-007 Pa (9.14E-010 mm Hg)
  Log Koa (Koawin est  ): 19.038
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  24.6 
       Octanol/air (Koa) model:  2.68E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 205.6367 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.624 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 :  1.523E-001  L/mol-sec
  Kb Half-Life at pH 8:      52.684  days   
  Kb Half-Life at pH 7:       1.442  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.513 (BCF = 32.62)
       log Kow used: 2.87 (estimated)

 Volatilization from Water:
    Henry LC:  1.66E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.426E+014  hours   (3.094E+013 days)
    Half-Life from Model Lake : 8.101E+015  hours   (3.375E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               4.73  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.61  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       5.79e-009       1.25         1000       
   Water     7.81            4.32e+003    1000       
   Soil      92              8.64e+003    1000       
   Sediment  0.159           3.89e+004    0          
     Persistence Time: 6.08e+003 hr

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