ChemSpider 2D Image | MCPB-methyl | C12H15ClO3

MCPB-methyl

  • Molecular FormulaC12H15ClO3
  • Average mass242.699 Da
  • Monoisotopic mass242.070969 Da
  • ChemSpider ID455165

More details:

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

4-(4-Chloro-2-méthylphénoxy)butanoate de méthyle [French] [ACD/IUPAC Name]
4-(4-Chloro-2-methylphenoxy)butyric acid methyl ester
57153-18-1 [RN]
Butanoic acid, 4-(4-chloro-2-methylphenoxy)-, methyl ester [ACD/Index Name]
GR C1 DO3VO1 [WLN]
MCPB methyl ester
MCPB-methyl
Methyl 4-(4-chloro-2-methylphenoxy)butanoate [ACD/IUPAC Name]
Methyl 4-(4-chloro-2-methylphenoxy)butyrate
Methyl 4-(4-chloro-o-tolyloxy)butyrate
More...

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

UEH6N0077W [DBID]
UNII:UEH6N0077W [DBID]
UNII-UEH6N0077W [DBID]
  • Gas Chromatography

    • Retention Index (Kovats):

      1728 (estimated with error: 89) NIST Spectra mainlib_291880, replib_214112, replib_362941
      1729 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 160 C; CAS no: 57153181; Active phase: OV-1; Data type: Kovats RI; Authors: Erdmann, F.; Rochholz, G.; Schutz, H., Retention-indices on OV-1 of approximately 170 commonly used pesticides, Mikrochim. Acta, 106, 1992, 219-226.) NIST Spectra nist ri
      1753 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 190 C; CAS no: 57153181; Active phase: OV-1; Data type: Kovats RI; Authors: Erdmann, F.; Rochholz, G.; Schutz, H., Retention-indices on OV-1 of approximately 170 commonly used pesticides, Mikrochim. Acta, 106, 1992, 219-226.) NIST Spectra nist ri
      1740 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column type: Packed; Start T: 165 C; CAS no: 57153181; Active phase: DC-200; Data type: Kovats RI; Authors: de Beer, J.; van Peteghem, C.; Heyndrickx, A., Comparative Study of the Gas-Liquid Chromatographic Behaviour of the Pentafluorobenzyl Esters and the Methyl Esters of Ten Chlorophenoxyalkyl Acids, J. Chromatogr., 157, 1978, 97-110.) NIST Spectra nist ri
      2420 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 1.8 m; Column type: Packed; Start T: 165 C; CAS no: 57153181; Active phase: FFAP; Data type: Kovats RI; Authors: de Beer, J.; van Peteghem, C.; Heyndrickx, A., Comparative Study of the Gas-Liquid Chromatographic Behaviour of the Pentafluorobenzyl Esters and the Methyl Esters of Ten Chlorophenoxyalkyl Acids, J. Chromatogr., 157, 1978, 97-110.) NIST Spectra nist ri
      2421 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 1.8 m; Column type: Packed; Start T: 165 C; CAS no: 57153181; Active phase: FFAP; Data type: Kovats RI; Authors: de Beer, J.; van Peteghem, C.; Heyndrickx, A., Comparative Study of the Gas-Liquid Chromatographic Behaviour of the Pentafluorobenzyl Esters and the Methyl Esters of Ten Chlorophenoxyalkyl Acids, J. Chromatogr., 157, 1978, 97-110.) NIST Spectra nist ri

    • Retention Index (Normal Alkane):

      1767.4 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 2.5 mm; Column length: 30 m; Column type: Capillary; Description: 60 0C (1 min) ^ 15 0C/min -> 180 0C (4 min) ^ 5 0C/min -> 205 0C ^ 20 0C/min -> 295 0C (5 min); overall run time is 27.5 min; CAS no: 57153181; Active phase: HP-5; Carrier gas: He; Phase thickness: 2.5 um; Data type: Normal alkane RI; Authors: Johnson, P.D.; Rimmer, D.A.; Brown, R.H., Adaptation and application of a multi-residue method for the determination of a range of pesticides, including phenoxy acid herbicides in vegetation, ased on high-resolution gel permeation chromatographic clean-up and gas chromatographic analysis with mass-selective detection, J. Chromatogr. A, 765, 1997, 3-11.) NIST Spectra nist ri
      1773.1 (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: 57153181; 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: 1.1±0.1 g/cm3
Boiling Point: 340.5±32.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 58.4±3.0 kJ/mol
Flash Point: 135.3±24.1 °C
Index of Refraction: 1.508
Molar Refractivity: 63.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.54
ACD/LogD (pH 5.5): 3.45
ACD/BCF (pH 5.5): 247.06
ACD/KOC (pH 5.5): 1796.30
ACD/LogD (pH 7.4): 3.45
ACD/BCF (pH 7.4): 247.06
ACD/KOC (pH 7.4): 1796.30
Polar Surface Area: 36 Å2
Polarizability: 25.0±0.5 10-24cm3
Surface Tension: 37.1±3.0 dyne/cm
Molar Volume: 211.2±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) =  3.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  309.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  82.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000331  (Modified Grain method)
    Subcooled liquid VP: 0.00117 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):  15.09
       log Kow used: 3.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10.944 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.09E-006  atm-m3/mole
   Group Method:   2.94E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.005E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.79  (KowWin est)
  Log Kaw used:  -4.351  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.141
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8103
   Biowin2 (Non-Linear Model)     :   0.9885
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4635  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5698  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7500
   Biowin6 (MITI Non-Linear Model):   0.7397
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1240
 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):  0.156 Pa (0.00117 mm Hg)
  Log Koa (Koawin est  ): 8.141
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.92E-005 
       Octanol/air (Koa) model:  3.4E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000694 
       Mackay model           :  0.00154 
       Octanol/air (Koa) model:  0.00271 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.4350 E-12 cm3/molecule-sec
      Half-Life =     0.550 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.604 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00112 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  535.3
      Log Koc:  2.729 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.634E-002  L/mol-sec
  Kb Half-Life at pH 8:     120.916  days   
  Kb Half-Life at pH 7:       3.310  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.217 (BCF = 164.9)
       log Kow used: 3.79 (estimated)

 Volatilization from Water:
    Henry LC:  2.94E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      311.8  hours   (12.99 days)
    Half-Life from Model Lake :       3532  hours   (147.2 days)

 Removal In Wastewater Treatment:
    Total removal:              21.59  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    21.21  percent
    Total to Air:                0.13  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.49            13.2         1000       
   Water     17.3            900          1000       
   Soil      79.8            1.8e+003     1000       
   Sediment  2.48            8.1e+003     0          
     Persistence Time: 1.09e+003 hr

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