ChemSpider 2D Image | (Trimethylsilyl)methyl 2-{4-[(3,5-dichloro-2-pyridinyl)oxy]phenoxy}propanoate | C18H21Cl2NO4Si

(Trimethylsilyl)methyl 2-{4-[(3,5-dichloro-2-pyridinyl)oxy]phenoxy}propanoate

  • Molecular FormulaC18H21Cl2NO4Si
  • Average mass414.355 Da
  • Monoisotopic mass413.061676 Da
  • ChemSpider ID140891

More details:

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

(Trimethylsilyl)methyl 2-{4-[(3,5-dichloro-2-pyridinyl)oxy]phenoxy}propanoate [ACD/IUPAC Name]
(Trimethylsilyl)methyl-2-{4-[(3,5-dichlor-2-pyridinyl)oxy]phenoxy}propanoat [German] [ACD/IUPAC Name]
2-{4-[(3,5-Dichloro-2-pyridinyl)oxy]phénoxy}propanoate de (triméthylsilyl)méthyle [French] [ACD/IUPAC Name]
Propanoic acid, 2-[4-[(3,5-dichloro-2-pyridinyl)oxy]phenoxy]-, (trimethylsilyl)methyl ester [ACD/Index Name]
(Trimethylsilyl)methyl 2-(4-((3,5-dichloropyridin-2-yl)oxy)phenoxy)propanoate
(TRIMETHYLSILYL)METHYL 2-{4-[(3,5-DICHLOROPYRIDIN-2-YL)OXY]PHENOXY}PROPANOATE
89445-34-1 [RN]
Foe 3440 A
FOE 3440A
Propanoic acid, 2-(4-((3,5-dichloro-2-pyridinyl)oxy)phenoxy)-, (trimethylsilyl)methyl ester

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

Density: 1.2±0.1 g/cm3
Boiling Point: 456.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.6±3.0 kJ/mol
Flash Point: 229.8±28.7 °C
Index of Refraction: 1.533
Molar Refractivity: 105.5±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.46
ACD/LogD (pH 5.5): 4.92
ACD/BCF (pH 5.5): 3222.00
ACD/KOC (pH 5.5): 11290.43
ACD/LogD (pH 7.4): 4.92
ACD/BCF (pH 7.4): 3222.00
ACD/KOC (pH 7.4): 11290.44
Polar Surface Area: 58 Å2
Polarizability: 41.8±0.5 10-24cm3
Surface Tension: 37.5±3.0 dyne/cm
Molar Volume: 339.8±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) =  5.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  437.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  177.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.56E-008  (Modified Grain method)
    Subcooled liquid VP: 9.9E-007 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):  0.08429
       log Kow used: 5.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.02869 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.07E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.656E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.24  (KowWin est)
  Log Kaw used:  -6.901  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.141
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4689
   Biowin2 (Non-Linear Model)     :   0.5079
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6801  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2837  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2422
   Biowin6 (MITI Non-Linear Model):   0.0161
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1698
 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):  0.000132 Pa (9.9E-007 mm Hg)
  Log Koa (Koawin est  ): 12.141
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0227 
       Octanol/air (Koa) model:  0.34 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.451 
       Mackay model           :  0.645 
       Octanol/air (Koa) model:  0.965 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.0727 E-12 cm3/molecule-sec
      Half-Life =     0.533 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.394 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.548 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.032E+004
      Log Koc:  4.482 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.196E-001  L/mol-sec
  Kb Half-Life at pH 8:      67.063  days   
  Kb Half-Life at pH 7:       1.836  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.331 (BCF = 2144)
       log Kow used: 5.24 (estimated)

 Volatilization from Water:
    Henry LC:  3.07E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.882E+005  hours   (1.618E+004 days)
    Half-Life from Model Lake : 4.235E+006  hours   (1.765E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              83.98  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    83.26  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       0.00747         12.8         1000       
   Water     2.57            4.32e+003    1000       
   Soil      76.4            8.64e+003    1000       
   Sediment  21              3.89e+004    0          
     Persistence Time: 9.62e+003 hr

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