ChemSpider 2D Image | Methyl 2-(2-chloro-5-methylphenoxy)propanoate | C11H13ClO3

Methyl 2-(2-chloro-5-methylphenoxy)propanoate

  • Molecular FormulaC11H13ClO3
  • Average mass228.672 Da
  • Monoisotopic mass228.055328 Da
  • ChemSpider ID3704015

More details:

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

2-(2-Chloro-5-méthylphénoxy)propanoate de méthyle [French] [ACD/IUPAC Name]
Methyl 2-(2-chloro-5-methylphenoxy)propanoate [ACD/IUPAC Name]
Methyl-2-(2-chlor-5-methylphenoxy)propanoat [German] [ACD/IUPAC Name]
Propanoic acid, 2-(2-chloro-5-methylphenoxy)-, methyl ester [ACD/Index Name]
2-(2-Chloro-5-methyl-phenoxy)-propionic acid methyl ester
319497-73-9 [RN]
MFCD03944016

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 299.7±25.0 °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: 118.3±22.2 °C
    Index of Refraction: 1.509
    Molar Refractivity: 58.3±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.76
    ACD/LogD (pH 5.5): 2.76
    ACD/BCF (pH 5.5): 73.55
    ACD/KOC (pH 5.5): 754.59
    ACD/LogD (pH 7.4): 2.76
    ACD/BCF (pH 7.4): 73.55
    ACD/KOC (pH 7.4): 754.59
    Polar Surface Area: 36 Å2
    Polarizability: 23.1±0.5 10-24cm3
    Surface Tension: 36.4±3.0 dyne/cm
    Molar Volume: 195.0±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) =  3.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  285.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  62.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00185  (Modified Grain method)
    Subcooled liquid VP: 0.00413 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):  54.61
       log Kow used: 3.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  59.507 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:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.019E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.22  (KowWin est)
  Log Kaw used:  -3.623  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.843
      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)    :   0.5932
   Biowin6 (MITI Non-Linear Model):   0.5201
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1994
 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):  0.551 Pa (0.00413 mm Hg)
  Log Koa (Koawin est  ): 6.843
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.45E-006 
       Octanol/air (Koa) model:  1.71E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000197 
       Mackay model           :  0.000436 
       Octanol/air (Koa) model:  0.000137 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.5802 E-12 cm3/molecule-sec
      Half-Life =     0.520 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.237 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000316 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  260.2
      Log Koc:  2.415 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.266E-001  L/mol-sec
  Kb Half-Life at pH 8:      63.341  days   
  Kb Half-Life at pH 7:       1.734  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.782 (BCF = 60.59)
       log Kow used: 3.22 (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:               8.35  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.90  percent
    Total to Air:                0.31  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.507           12.5         1000       
   Water     18.4            900          1000       
   Soil      80.4            1.8e+003     1000       
   Sediment  0.692           8.1e+003     0          
     Persistence Time: 1.03e+003 hr

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