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Search term: 1713-15-1 (Found by approved synonym)
ChemSpider 2D Image | 2,4-D-isobutyl | C12H14Cl2O3

2,4-D-isobutyl

  • Molecular FormulaC12H14Cl2O3
  • Average mass277.144 Da
  • Monoisotopic mass276.032013 Da
  • ChemSpider ID14823

More details:

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

(2,4-Dichlorophénoxy)acétate d'isobutyle [French] [ACD/IUPAC Name]
1713-15-1 [RN]
2,4-D isobutyl ester
2,4-Dichlorophenoxyacetic acid isobutyl ester
2,4-D-isobutyl
216-992-5 [EINECS]
2-methylpropyl 2-(2,4-dichlorophenoxy)acetate
Acetic acid, (2,4-dichlorophenoxy)-, 2-methylpropyl ester (9CI)
Acetic acid, 2-(2,4-dichlorophenoxy)-, 2-methylpropyl ester [ACD/Index Name]
Isobutyl (2,4-dichlorophenoxy)acetate [ACD/IUPAC Name]
More...

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

R10W5VXM7E [DBID]
AI3-16674 [DBID]
BRN 2131598 [DBID]
Caswell No. 315AR [DBID]
EPA Pesticide Chemical Code 030062 [DBID]
NSC 409768 [DBID]
NSC409768 [DBID]
UNII:R10W5VXM7E [DBID]
UNII-R10W5VXM7E [DBID]
  • Gas Chromatography

    • Retention Index (Kovats):

      1830 (estimated with error: 89) NIST Spectra mainlib_60184, replib_68948, replib_250029
      1805 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 1.5 m; Column type: Packed; CAS no: 1713151; 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):

      1819.3 (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: 1713151; 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
      1805 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Other; CAS no: 1713151; 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
      1777.2 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 1 m; Column type: Packed; CAS no: 1713151; 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
      1822.8 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.2 mm; Column length: 25 m; Column type: Capillary; Description: 100C(1min) => 30C/min=> 150C(2min) => 3C/min=> 205C => 10C/min =>260C(29min); CAS no: 1713151; Active phase: SE-54; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Stan, H.-J., Pesticide residue analysis in foodstuffs applying capillary gas chromatography with mass spectrometric detection State-of-the-art use of modified DFG-multimethod S19 and automated data evaluation, J. Chromatogr. A, 892, 2000, 347-377.) 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: 338.2±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 58.1±3.0 kJ/mol
Flash Point: 128.9±22.7 °C
Index of Refraction: 1.516
Molar Refractivity: 67.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.06
ACD/LogD (pH 5.5): 4.03
ACD/BCF (pH 5.5): 677.12
ACD/KOC (pH 5.5): 3696.50
ACD/LogD (pH 7.4): 4.03
ACD/BCF (pH 7.4): 677.12
ACD/KOC (pH 7.4): 3696.50
Polar Surface Area: 36 Å2
Polarizability: 26.8±0.5 10-24cm3
Surface Tension: 38.3±3.0 dyne/cm
Molar Volume: 223.7±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) =  4.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  323.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  93.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000121  (Modified Grain method)
    Subcooled liquid VP: 0.000561 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):  3.516
       log Kow used: 4.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.1446 mg/L

 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:   7.05E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.255E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.30  (KowWin est)
  Log Kaw used:  -3.550  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.850
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5569
   Biowin2 (Non-Linear Model)     :   0.7974
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2556  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4233  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5126
   Biowin6 (MITI Non-Linear Model):   0.2717
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1779
 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):  0.0748 Pa (0.000561 mm Hg)
  Log Koa (Koawin est  ): 7.850
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.01E-005 
       Octanol/air (Koa) model:  1.74E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00145 
       Mackay model           :  0.0032 
       Octanol/air (Koa) model:  0.00139 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.1582 E-12 cm3/molecule-sec
      Half-Life =     1.311 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.733 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00232 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  827.5
      Log Koc:  2.918 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.292E+000  L/mol-sec
  Kb Half-Life at pH 8:       3.499  days   
  Kb Half-Life at pH 7:      34.993  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.614 (BCF = 410.7)
       log Kow used: 4.30 (estimated)

 Volatilization from Water:
    Henry LC:  6.9E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:        143  hours   (5.957 days)
    Half-Life from Model Lake :       1699  hours   (70.8 days)

 Removal In Wastewater Treatment:
    Total removal:              45.42  percent
    Total biodegradation:        0.44  percent
    Total sludge adsorption:    44.77  percent
    Total to Air:                0.21  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.913           31.5         1000       
   Water     15.7            900          1000       
   Soil      76              1.8e+003     1000       
   Sediment  7.43            8.1e+003     0          
     Persistence Time: 1.15e+003 hr

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