ChemSpider 2D Image | 2,4,5-T-butotyl | C14H17Cl3O4

2,4,5-T-butotyl

  • Molecular FormulaC14H17Cl3O4
  • Average mass355.641 Da
  • Monoisotopic mass354.019257 Da
  • ChemSpider ID16416

More details:

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

(2,4,5-Trichlorophénoxy)acétate de 2-butoxyéthyle [French] [ACD/IUPAC Name]
2,4,5-T butoxyethyl ester
2,4,5-T-butotyl
219-828-0 [EINECS]
2545-59-7 [RN]
2-Butoxyethyl (2,4,5-trichlorophenoxy)acetate [ACD/IUPAC Name]
2-Butoxyethyl-(2,4,5-trichlorphenoxy)acetat [German] [ACD/IUPAC Name]
Acetic acid, 2-(2,4,5-trichlorophenoxy)-, 2-butoxyethyl ester [ACD/Index Name]
Weedone Brush Killer
"2,4,5-T, BUTOXYETHYL ESTER"
More...

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

DNE6TYF7TQ [DBID]
BRN 3431180 [DBID]
Caswell No. 881N [DBID]
EPA Pesticide Chemical Code 082053 [DBID]
HSDB 6290 [DBID]
UNII:DNE6TYF7TQ [DBID]
UNII-DNE6TYF7TQ [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: 434.9±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 69.1±3.0 kJ/mol
Flash Point: 161.0±26.3 °C
Index of Refraction: 1.520
Molar Refractivity: 83.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 4.62
ACD/LogD (pH 5.5): 4.72
ACD/BCF (pH 5.5): 2260.02
ACD/KOC (pH 5.5): 8759.30
ACD/LogD (pH 7.4): 4.72
ACD/BCF (pH 7.4): 2260.02
ACD/KOC (pH 7.4): 8759.30
Polar Surface Area: 45 Å2
Polarizability: 33.1±0.5 10-24cm3
Surface Tension: 40.9±3.0 dyne/cm
Molar Volume: 274.7±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) =  4.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  385.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  137.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.36E-006  (Modified Grain method)
    BP  (exp database):  163-166 @ 1 mm Hg deg C
    VP  (exp database):  1.50E-06 mm Hg at 25 deg C
    Subcooled liquid VP: 1.94E-005 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.5059
       log Kow used: 4.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0238 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.95E-008  atm-m3/mole
   Group Method:   1.07E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.258E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.75  (KowWin est)
  Log Kaw used:  -5.488  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.238
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0981
   Biowin2 (Non-Linear Model)     :   0.0340
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1652  (months      )
   Biowin4 (Primary Survey Model) :   3.4040  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5264
   Biowin6 (MITI Non-Linear Model):   0.1300
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7103
 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):  0.00259 Pa (1.94E-005 mm Hg)
  Log Koa (Koawin est  ): 10.238
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00116 
       Octanol/air (Koa) model:  0.00425 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0402 
       Mackay model           :  0.0849 
       Octanol/air (Koa) model:  0.254 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.2464 E-12 cm3/molecule-sec
      Half-Life =     0.441 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.294 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0626 (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 = 2.955 (BCF = 901.8)
       log Kow used: 4.75 (estimated)

 Volatilization from Water:
    Henry LC:  7.95E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.389E+004  hours   (578.8 days)
    Half-Life from Model Lake : 1.517E+005  hours   (6320 days)

 Removal In Wastewater Treatment:
    Total removal:              68.23  percent
    Total biodegradation:        0.61  percent
    Total sludge adsorption:    67.62  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       0.131           10.6         1000       
   Water     9.13            1.44e+003    1000       
   Soil      74.8            2.88e+003    1000       
   Sediment  16              1.3e+004     0          
     Persistence Time: 2.35e+003 hr

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