ChemSpider 2D Image | MCPA-ethyl | C11H13ClO3

MCPA-ethyl

  • Molecular FormulaC11H13ClO3
  • Average mass228.672 Da
  • Monoisotopic mass228.055328 Da
  • ChemSpider ID16643

More details:






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

(4-Chloro-2-méthylphénoxy)acétate d'éthyle [French] [ACD/IUPAC Name]
220-275-2 [EINECS]
2698-38-6 [RN]
4-chloro-2-methylphenoxyacetic acid ethyl ester
Acetic acid, (4-chloro-2-methylphenoxy)-, ethyl ester (9CI)
Acetic acid, 2-(4-chloro-2-methylphenoxy)-, ethyl ester [ACD/Index Name]
Ethyl (4-chloro-2-methylphenoxy)acetate [ACD/IUPAC Name]
Ethyl 2-methyl-4-chlorophenoxyacetate
Ethyl-(4-chlor-2-methylphenoxy)acetat [German] [ACD/IUPAC Name]
MCPA-ethyl
More...

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

KUS1I4G36I [DBID]
AI3-16669 [DBID]
BRN 2117137 [DBID]
NSC 409764 [DBID]
NSC409764 [DBID]
UNII:KUS1I4G36I [DBID]
UNII-KUS1I4G36I [DBID]
  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      1628 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 50C(1min)=>20C/min=>150C=>10C/min=>280C(4min); CAS no: 2698386; Active phase: HP-5; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Tanabe, A.; Mitobe, H.; Kawata, K.; Sakai, M.; Yasuhara, A., New monitoring system for ninety pesticides and related compounds in river water by solid-phase extraction with determination by gas chromatography/mass spectrometry, J. AOAC Int., 83(1), 2000, 61-77.) NIST Spectra mainlib_246296, nist ri
      1635 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 50 C(1min)->20C/min->200C->10C/min->280C (1.5min); CAS no: 2698386; Active phase: DB-5MS; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Tanabe, A.; Mitobe, H.; Kawata, K.; Sakai, M., Monitoring of herbicides in river water by gas chromatography-mass spectrometry and solid-phase extraction, J. Chromatogr. A, 754, 1996, 159-168.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1600.1 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 1 m; Column type: Packed; CAS no: 2698386; 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
      1628 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 50 0C (1 min) ^ 20 0C/min -> 150 0C ^ 10 0C/min -> 280 0C; CAS no: 2698386; Active phase: HP-5; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Kawara, K.; Asada, T.; Oikawa, K.; Tanabe, A., Multiresidue determination of pesticides in sediments by ultrasonically assisted extraction and gas chromatography/mass spectrometry, J. AOAC International, 88(5), 2005, 1440-1451.) NIST Spectra nist ri
      1578.9 (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: 2698386; 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

Density: 1.2±0.1 g/cm3
Boiling Point: 300.4±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 54.0±3.0 kJ/mol
Flash Point: 118.7±22.7 °C
Index of Refraction: 1.511
Molar Refractivity: 58.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.09
ACD/LogD (pH 5.5): 3.00
ACD/BCF (pH 5.5): 112.21
ACD/KOC (pH 5.5): 1020.99
ACD/LogD (pH 7.4): 3.00
ACD/BCF (pH 7.4): 112.21
ACD/KOC (pH 7.4): 1020.99
Polar Surface Area: 36 Å2
Polarizability: 23.1±0.5 10-24cm3
Surface Tension: 37.4±3.0 dyne/cm
Molar Volume: 194.7±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) =  3.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  295.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  72.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000903  (Modified Grain method)
    Subcooled liquid VP: 0.00254 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):  47.26
       log Kow used: 3.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  35.508 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.83E-006  atm-m3/mole
   Group Method:   3.70E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.749E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.30  (KowWin est)
  Log Kaw used:  -3.623  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.923
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8170
   Biowin2 (Non-Linear Model)     :   0.9905
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4945  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5900  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7423
   Biowin6 (MITI Non-Linear Model):   0.7349
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0980
 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):  0.339 Pa (0.00254 mm Hg)
  Log Koa (Koawin est  ): 6.923
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.86E-006 
       Octanol/air (Koa) model:  2.06E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00032 
       Mackay model           :  0.000708 
       Octanol/air (Koa) model:  0.000164 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.2605 E-12 cm3/molecule-sec
      Half-Life =     0.950 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.398 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000514 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  290.2
      Log Koc:  2.463 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.205E+000  L/mol-sec
  Kb Half-Life at pH 8:       1.908  days   
  Kb Half-Life at pH 7:      19.076  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.839 (BCF = 69.02)
       log Kow used: 3.30 (estimated)

 Volatilization from Water:
    Henry LC:  5.83E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      153.4  hours   (6.392 days)
    Half-Life from Model Lake :       1800  hours   (75.01 days)

 Removal In Wastewater Treatment:
    Total removal:               9.51  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     9.05  percent
    Total to Air:                0.30  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.802           22.8         1000       
   Water     18.2            900          1000       
   Soil      80.2            1.8e+003     1000       
   Sediment  0.822           8.1e+003     0          
     Persistence Time: 1.05e+003 hr




                    

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