ChemSpider 2D Image | Methyl 2-(4-chlorophenoxy)-2-methylpropanoate | C11H13ClO3

Methyl 2-(4-chlorophenoxy)-2-methylpropanoate

  • Molecular FormulaC11H13ClO3
  • Average mass228.672 Da
  • Monoisotopic mass228.055328 Da
  • ChemSpider ID37725

More details:






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

2-(4-Chlorophénoxy)-2-méthylpropanoate de méthyle [French] [ACD/IUPAC Name]
55162-41-9 [RN]
Methyl 2-(4-chlorophenoxy)-2-methylpropanoate [ACD/IUPAC Name]
Methyl-2-(4-chlorphenoxy)-2-methylpropanoat [German] [ACD/IUPAC Name]
Propanoic acid, 2-(4-chlorophenoxy)-2-methyl-, methyl ester [ACD/Index Name]
2-(4-Chlorophenoxy)-2-methylpropanoic acid methyl ester
2-(4-CHLOROPHENOXY)-2-METHYLPROPANOIC ACID, MET*
Clofibrate methyl ester
CPIB methyl ester
methyl 2-(4-chlorophenoxy)-2-methyl-propanoate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00162649 [DBID]
  • Gas Chromatography
    • Retention Index (Kovats):

      1530 (estimated with error: 89) NIST Spectra mainlib_10932, replib_362895
      1473 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column type: Packed; Start T: 165 C; CAS no: 55162419; 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
      1474 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column type: Packed; Start T: 165 C; CAS no: 55162419; 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
      2025 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 1.8 m; Column type: Packed; Start T: 165 C; CAS no: 55162419; 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
      2026 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 1.8 m; Column type: Packed; Start T: 165 C; CAS no: 55162419; 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):

      1472 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 15 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 130 C; End T: 290 C; End time: 10 min; Start time: 1 min; CAS no: 55162419; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Sharp, M.E., A rapid screening procedure for acidic and neutral drugs in blood by high resolution gas chromatography, J. Anal. Toxicol., 11, 1987, 8-11.) 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: 287.7±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.7±3.0 kJ/mol
Flash Point: 111.4±19.4 °C
Index of Refraction: 1.508
Molar Refractivity: 58.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.79
ACD/LogD (pH 5.5): 3.14
ACD/BCF (pH 5.5): 143.37
ACD/KOC (pH 5.5): 1216.76
ACD/LogD (pH 7.4): 3.14
ACD/BCF (pH 7.4): 143.37
ACD/KOC (pH 7.4): 1216.76
Polar Surface Area: 36 Å2
Polarizability: 23.0±0.5 10-24cm3
Surface Tension: 36.4±3.0 dyne/cm
Molar Volume: 194.9±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) =  3.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  279.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  63.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00253  (Modified Grain method)
    Subcooled liquid VP: 0.00572 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):  65.67
       log Kow used: 3.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  85.08 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.01E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.159E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.13  (KowWin est)
  Log Kaw used:  -3.543  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.673
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5784
   Biowin2 (Non-Linear Model)     :   0.9130
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3572  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5051  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6787
   Biowin6 (MITI Non-Linear Model):   0.6015
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1710
 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):  0.763 Pa (0.00572 mm Hg)
  Log Koa (Koawin est  ): 6.673
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.93E-006 
       Octanol/air (Koa) model:  1.16E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000142 
       Mackay model           :  0.000315 
       Octanol/air (Koa) model:  9.25E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.4482 E-12 cm3/molecule-sec
      Half-Life =     1.436 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.233 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000228 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  233.8
      Log Koc:  2.369 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.186E-003  L/mol-sec
  Kb Half-Life at pH 8:       3.551  years  
  Kb Half-Life at pH 7:      35.505  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.710 (BCF = 51.31)
       log Kow used: 3.13 (estimated)

 Volatilization from Water:
    Henry LC:  7.01E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      127.8  hours   (5.327 days)
    Half-Life from Model Lake :       1521  hours   (63.39 days)

 Removal In Wastewater Treatment:
    Total removal:               7.32  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.81  percent
    Total to Air:                0.37  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.1             34.5         1000       
   Water     18.6            900          1000       
   Soil      79.7            1.8e+003     1000       
   Sediment  0.568           8.1e+003     0          
     Persistence Time: 1.03e+003 hr




                    

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