ChemSpider 2D Image | AG8050000 | C12H14Cl2O3

AG8050000

  • Molecular FormulaC12H14Cl2O3
  • Average mass277.144 Da
  • Monoisotopic mass276.032013 Da
  • ChemSpider ID6937

More details:

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

(2,4-Dichlorophénoxy)acétate de butyle [French] [ACD/IUPAC Name]
(2,4-Dichlorophenoxy)acetic acid butyl ester
2,4-D 1-butyl ester
2,4-D n-butyl ester
2,4-D-butyl
2,4-Dichlorophenoxyacetic acid butyl ester
2,4-dichlorophenoxyacetic acid n-butyl ester
202-364-8 [EINECS]
94-80-4 [RN]
Acetic acid, (2, 4-dichlorophenoxy)-, butyl ester
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

2056085 [DBID]
6GO3LVR34R [DBID]
45732_RIEDEL [DBID]
AI3-08686 [DBID]
BRN 2056085 [DBID]
Butyl 400 [DBID]
Caswell No. 315AL [DBID]
EPA Pesticide Chemical Code 030056 [DBID]
HSDB 1633 [DBID]
NCGC00090826-01 [DBID]
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  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Appearance:

      colourless liquid OU Chemical Safety Data (No longer updated) More details

    • Stability:

      Stable. Incompatible with strong oxidizing agents. OU Chemical Safety Data (No longer updated) More details

    • Toxicity:

      ORL-RAT LD50 600 mg kg-1, ORL-MUS LD50 425 mg kg-1 OU Chemical Safety Data (No longer updated) More details

    • Safety:

      Safety glasses, protective gloves. Do not breathe mist if using this material as a spray. OU Chemical Safety Data (No longer updated) More details
  • Gas Chromatography

    • Retention Index (Kovats):

      1894 (estimated with error: 89) NIST Spectra mainlib_226250, replib_250030
      1840 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 1.5 m; Column type: Packed; CAS no: 94804; Active phase: SE-30; Carrier gas: He; Substrate: Chromosorb G HP (80-100 mesh); Data type: Kovats RI; Authors: Ramsey, J.D.; Lee, T.D.; Osselton, M.D.; Moffat, A.C., Gas-liquid chromatographic retention indices of 296 non-drug substances on SE-30 or OV-1 likely to be encountered in toxicological analyses, J. Chromatogr., 184, 1980, 185-206.) NIST Spectra nist ri

    • Retention Index (Normal Alkane):

      1859.5 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 1.1 m; Column type: Packed; Heat rate: 8.5 K/min; Start T: 50 C; End T: 300 C; CAS no: 94804; Active phase: OV-101; Carrier gas: N2; Substrate: Chromosorb W HP; Data type: Normal alkane RI; Authors: Saxton, W.L., Emergence temperature indices and relative retention times of pesticides and industrial chemicals determined by linear programmed temperature gas chromatography, J. Chromatogr., 393, 1987, 175-194.) NIST Spectra nist ri
      1840 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Other; CAS no: 94804; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Ardrey, R.E.; Moffat, A.C., Gas-liquid chromatographic retention indices of 1318 substances of toxicological interest on SE-30 or OV-1 stationary phase, J. Chromatogr., 220, 1981, 195-252.) NIST Spectra nist ri
      1817.6 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 1 m; Column type: Packed; CAS no: 94804; Active phase: E-301; Substrate: Chromosorb W HMDS (60-80 mesh); Data type: Normal alkane RI; Authors: Chmil, V.D., System of retention indices based on homologous series of chlorophenoxylalkanecarboxylate esters, Zh. Anal. Khim., 34(4), 1979, 615-618, In original 794-798.) NIST Spectra nist ri
      1849 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.2 mm; Column length: 25 m; Column type: Capillary; Description: 1 min at 100 0C; 100 - 150 0C at 30 deg/min; 2 min at 150 0C; 150 - 205 0C at 3 deg/min; 205 - 260 0C at 10 deg/min; 25 min hold at 260 0C; CAS no: 94804; Active phase: SE-54; Carrier gas: He; Phase thickness: 0.32 um; Data type: Normal alkane RI; Authors: Butz, S.; Stan, H.-J., Determination of chlorophenoxy and other acidic herbicide residues in ground water by capillary gas chromatography of their alkyl esters formed by rapid derivatization using various chloroformates, J. Chromatogr., 643, 1993, 227-238.) NIST Spectra nist ri

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

Density: 1.2±0.1 g/cm3
Boiling Point: 343.9±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 58.8±3.0 kJ/mol
Flash Point: 132.0±22.7 °C
Index of Refraction: 1.518
Molar Refractivity: 67.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.25
ACD/LogD (pH 5.5): 4.09
ACD/BCF (pH 5.5): 759.91
ACD/KOC (pH 5.5): 4014.67
ACD/LogD (pH 7.4): 4.09
ACD/BCF (pH 7.4): 759.91
ACD/KOC (pH 7.4): 4014.67
Polar Surface Area: 36 Å2
Polarizability: 26.8±0.5 10-24cm3
Surface Tension: 39.3±3.0 dyne/cm
Molar Volume: 223.4±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) =  4.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  331.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  95.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.62E-005  (Modified Grain method)
    VP  (exp database):  6.16E-05 mm Hg at 25 deg C
    Subcooled liquid VP: 0.000308 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):  3.043
       log Kow used: 4.38 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  46 mg/L (25 deg C)
        Exper. Ref:  BOSCH,SJ (1983)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.4731 mg/L
    Wat Sol (Exper. database match) =  46.00
       Exper. Ref:  BOSCH,SJ (1983)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.90E-006  atm-m3/mole
   Group Method:   5.87E-005  atm-m3/mole
   Exper Database: 4.88E-07  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.132E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.38  (KowWin est)
  Log Kaw used:  -4.700  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  9.080
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6653
   Biowin2 (Non-Linear Model)     :   0.9613
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5539  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6923  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6617
   Biowin6 (MITI Non-Linear Model):   0.4883
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1982
 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):  0.0411 Pa (0.000308 mm Hg)
  Log Koa (Koawin est  ): 9.080
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.31E-005 
       Octanol/air (Koa) model:  0.000295 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00263 
       Mackay model           :  0.00581 
       Octanol/air (Koa) model:  0.0231 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.1666 E-12 cm3/molecule-sec
      Half-Life =     1.310 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.717 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00422 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  987.3
      Log Koc:  2.994 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.569E+000  L/mol-sec
  Kb Half-Life at pH 8:       2.248  days   
  Kb Half-Life at pH 7:      22.479  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.670 (BCF = 467.9)
       log Kow used: 4.38 (estimated)

 Volatilization from Water:
    Henry LC:  4.88E-007 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:       1999  hours   (83.29 days)
    Half-Life from Model Lake : 2.195E+004  hours   (914.5 days)

 Removal In Wastewater Treatment:
    Total removal:              49.61  percent
    Total biodegradation:        0.47  percent
    Total sludge adsorption:    49.12  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.688           31.4         1000       
   Water     14.6            900          1000       
   Soil      76.3            1.8e+003     1000       
   Sediment  8.34            8.1e+003     0          
     Persistence Time: 1.28e+003 hr

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