ChemSpider 2D Image | 2,4-DB butyl ester | C14H18Cl2O3

2,4-DB butyl ester

  • Molecular FormulaC14H18Cl2O3
  • Average mass305.197 Da
  • Monoisotopic mass304.063293 Da
  • ChemSpider ID56377

More details:

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

2,4-DB butyl ester
229-814-6 [EINECS]
4-(2,4-Dichlorophénoxy)butanoate de butyle [French] [ACD/IUPAC Name]
6753-24-8 [RN]
Butanoic acid, 4-(2,4-dichlorophenoxy)-, butyl ester [ACD/Index Name]
Butanoic acid, 4-(2,4-dichlorophenoxy)-, butyl ester (9CI)
Butanoic acid, 4-[(2,4-dichlorophenyl)oxy]-, butyl ester
Butyl 4-(2,4-dichlorophenoxy)butanoate [ACD/IUPAC Name]
Butyl-4-(2,4-dichlorphenoxy)butanoat [German] [ACD/IUPAC Name]
[6753-24-8] [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

99664X4065 [DBID]
Caswell No. 316B [DBID]
EPA Pesticide Chemical Code 030856 [DBID]
UNII:99664X4065 [DBID]
UNII-99664X4065 [DBID]
  • Gas Chromatography

    • Retention Index (Kovats):

      2092 (estimated with error: 89) NIST Spectra mainlib_60189

    • Retention Index (Normal Alkane):

      2093.6 (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: 6753248; 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: 394.8±32.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.5±3.0 kJ/mol
Flash Point: 147.7±24.1 °C
Index of Refraction: 1.512
Molar Refractivity: 76.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 5.23
ACD/LogD (pH 5.5): 4.73
ACD/BCF (pH 5.5): 2307.32
ACD/KOC (pH 5.5): 8890.14
ACD/LogD (pH 7.4): 4.73
ACD/BCF (pH 7.4): 2307.32
ACD/KOC (pH 7.4): 8890.14
Polar Surface Area: 36 Å2
Polarizability: 30.5±0.5 10-24cm3
Surface Tension: 38.6±3.0 dyne/cm
Molar Volume: 256.4±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) =  5.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  354.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  112.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.39E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000101 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):  0.3035
       log Kow used: 5.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.22966 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.72E-006  atm-m3/mole
   Group Method:   6.29E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.839E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.36  (KowWin est)
  Log Kaw used:  -4.153  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.513
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6519
   Biowin2 (Non-Linear Model)     :   0.9435
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4919  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6519  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6770
   Biowin6 (MITI Non-Linear Model):   0.5005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1462
 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):  0.0135 Pa (0.000101 mm Hg)
  Log Koa (Koawin est  ): 9.513
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000223 
       Octanol/air (Koa) model:  0.0008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00798 
       Mackay model           :  0.0175 
       Octanol/air (Koa) model:  0.0601 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.7852 E-12 cm3/molecule-sec
      Half-Life =     0.601 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.217 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0127 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3358
      Log Koc:  3.526 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.317E-002  L/mol-sec
  Kb Half-Life at pH 8:     150.863  days   
  Kb Half-Life at pH 7:       4.130  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.426 (BCF = 2670)
       log Kow used: 5.36 (estimated)

 Volatilization from Water:
    Henry LC:  6.29E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      164.4  hours   (6.85 days)
    Half-Life from Model Lake :       1940  hours   (80.83 days)

 Removal In Wastewater Treatment:
    Total removal:              86.25  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    85.49  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.334           14.4         1000       
   Water     8.35            900          1000       
   Soil      50.7            1.8e+003     1000       
   Sediment  40.6            8.1e+003     0          
     Persistence Time: 1.72e+003 hr

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