ChemSpider 2D Image | Agent Green | C12H13Cl3O3

Agent Green

  • Molecular FormulaC12H13Cl3O3
  • Average mass311.589 Da
  • Monoisotopic mass309.993042 Da
  • ChemSpider ID6894

More details:






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

(2,4,5-Trichlorophénoxy)acétate de butyle [French] [ACD/IUPAC Name]
(2,4,5-Trichlorophenoxy)acetic acid butyl ester
2,4,5-T-butyl
2,4,5-trichlorophenoxyacetic acid butyl ester
2,4,5-Trichlorophenoxyacetic acid n-butyl ester
202-277-5 [EINECS]
93-79-8 [RN]
Acetic acid, 2-(2,4,5-trichlorophenoxy)-, butyl ester [ACD/Index Name]
Agent Green
Butyl (2,4,5-trichlorophenoxy)acetate [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

M64EJ224KL [DBID]
BRN 2336131 [DBID]
Caswell No. 881P [DBID]
EPA Pesticide Chemical Code 082056 [DBID]
HSDB 4494 [DBID]
NSC 190448 [DBID]
NSC190448 [DBID]
UNII:M64EJ224KL [DBID]
UNII-M64EJ224KL [DBID]
  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      2074 (estimated with error: 89) NIST Spectra mainlib_226248
    • Retention Index (Normal Alkane):

      1996.3 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 1 m; Column type: Packed; CAS no: 93798; 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
      2002.6 (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: 93798; 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: 1.3±0.1 g/cm3
Boiling Point: 371.9±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.9±3.0 kJ/mol
Flash Point: 142.2±25.5 °C
Index of Refraction: 1.529
Molar Refractivity: 72.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.88
ACD/LogD (pH 5.5): 4.66
ACD/BCF (pH 5.5): 2048.93
ACD/KOC (pH 5.5): 8165.60
ACD/LogD (pH 7.4): 4.66
ACD/BCF (pH 7.4): 2048.93
ACD/KOC (pH 7.4): 8165.60
Polar Surface Area: 36 Å2
Polarizability: 28.8±0.5 10-24cm3
Surface Tension: 40.9±3.0 dyne/cm
Molar Volume: 235.3±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) =  5.02
    Log Kow (Exper. database match) =  4.81
       Exper. Ref:  Sangster (1993)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  350.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  117.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00012  (Modified Grain method)
    MP  (exp database):  28.5 deg C
    VP  (exp database):  1.50E-05 mm Hg at 25 deg C
    Subcooled liquid VP: 1.62E-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):  0.8193
       log Kow used: 4.81 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.56522 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.11E-006  atm-m3/mole
   Group Method:   4.99E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.005E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.81  (exp database)
  Log Kaw used:  -3.680  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.490
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4665
   Biowin2 (Non-Linear Model)     :   0.6702
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2712  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4773  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5571
   Biowin6 (MITI Non-Linear Model):   0.2009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5051
 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):  0.00216 Pa (1.62E-005 mm Hg)
  Log Koa (Koawin est  ): 8.490
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00139 
       Octanol/air (Koa) model:  7.59E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0478 
       Mackay model           :  0.1 
       Octanol/air (Koa) model:  0.00603 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.6230 E-12 cm3/molecule-sec
      Half-Life =     1.403 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.837 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0739 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1632
      Log Koc:  3.213 

 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 = 3.004 (BCF = 1009)
       log Kow used: 4.81 (expkow database)

 Volatilization from Water:
    Henry LC:  5.11E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:        204  hours   (8.502 days)
    Half-Life from Model Lake :       2374  hours   (98.92 days)

 Removal In Wastewater Treatment:
    Total removal:              70.82  percent
    Total biodegradation:        0.63  percent
    Total sludge adsorption:    70.12  percent
    Total to Air:                0.07  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.819           33.7         1000       
   Water     13              900          1000       
   Soil      66.6            1.8e+003     1000       
   Sediment  19.6            8.1e+003     0          
     Persistence Time: 1.32e+003 hr




                    

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