ChemSpider 2D Image | triclopyr-butotyl | C13H16Cl3NO4

triclopyr-butotyl

  • Molecular FormulaC13H16Cl3NO4
  • Average mass356.629 Da
  • Monoisotopic mass355.014496 Da
  • ChemSpider ID43178

More details:

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

((3,5,6-Trichloro-2-pyridinyl)oxy)acetic acid 2-butoxyethyl ester
(3,5,6-Trichloro-2-pyridinyl)oxyacetic acid, butoxyethyl ester
[(3,5,6-Trichloro-2-pyridinyl)oxy]acétate de 2-butoxyéthyle [French] [ACD/IUPAC Name]
265-024-8 [EINECS]
2-Butoxyethyl ((3,4,6-trichloro-2-pyridinyl)oxy)acetate
2-Butoxyethyl [(3,5,6-trichloro-2-pyridinyl)oxy]acetate
2-Butoxyethyl [(3,5,6-trichloropyridin-2-yl)oxy]acetate
2-Butoxyethyl-[(3,5,6-trichlor-2-pyridinyl)oxy]acetat [German] [ACD/IUPAC Name]
47455 [PubChem ID]
64700-56-7 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

8155305 [DBID]
36538_RIEDEL [DBID]
Caswell No. 882K [DBID]
EPA Pesticide Chemical Code 116004 [DBID]
M 4021 [DBID]
UNII:6PJY10R5MV [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 421.7±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 67.6±3.0 kJ/mol
    Flash Point: 208.9±27.3 °C
    Index of Refraction: 1.522
    Molar Refractivity: 81.7±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 0
    ACD/LogP: 4.38
    ACD/LogD (pH 5.5): 4.20
    ACD/BCF (pH 5.5): 911.51
    ACD/KOC (pH 5.5): 4572.98
    ACD/LogD (pH 7.4): 4.20
    ACD/BCF (pH 7.4): 911.51
    ACD/KOC (pH 7.4): 4572.98
    Polar Surface Area: 58 Å2
    Polarizability: 32.4±0.5 10-24cm3
    Surface Tension: 43.6±3.0 dyne/cm
    Molar Volume: 267.9±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) =  4.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  391.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  146.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.92E-007  (Modified Grain method)
    Subcooled liquid VP: 1.36E-005 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):  2.111
       log Kow used: 4.01 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1e+006 mg/L ( deg C)
        Exper. Ref:  SHIU,WY ET AL. (1990)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  53.548 mg/L
    Wat Sol (Exper. database match) =  1000000.00
       Exper. Ref:  SHIU,WY ET AL. (1990)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.98E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.761E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.01  (KowWin est)
  Log Kaw used:  -5.612  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.622
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0569
   Biowin2 (Non-Linear Model)     :   0.0067
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9488  (months      )
   Biowin4 (Primary Survey Model) :   3.3838  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4817
   Biowin6 (MITI Non-Linear Model):   0.0752
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0262
 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):  0.00181 Pa (1.36E-005 mm Hg)
  Log Koa (Koawin est  ): 9.622
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00165 
       Octanol/air (Koa) model:  0.00103 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0564 
       Mackay model           :  0.117 
       Octanol/air (Koa) model:  0.076 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.0031 E-12 cm3/molecule-sec
      Half-Life =     0.465 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.580 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0866 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  557.3
      Log Koc:  2.746 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.160E+000  L/mol-sec
  Kb Half-Life at pH 8:      21.018  hours  
  Kb Half-Life at pH 7:       8.758  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.390 (BCF = 245.6)
       log Kow used: 4.01 (estimated)

 Volatilization from Water:
    Henry LC:  5.98E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.849E+004  hours   (770.5 days)
    Half-Life from Model Lake : 2.019E+005  hours   (8412 days)

 Removal In Wastewater Treatment:
    Total removal:              30.52  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    30.20  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       0.137           11.2         1000       
   Water     10.9            1.44e+003    1000       
   Soil      85.6            2.88e+003    1000       
   Sediment  3.36            1.3e+004     0          
     Persistence Time: 2.13e+003 hr

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