ChemSpider 2D Image | Methyl (2S)-2-(2,4-dichlorophenoxy)propanoate | C10H10Cl2O3

Methyl (2S)-2-(2,4-dichlorophenoxy)propanoate

  • Molecular FormulaC10H10Cl2O3
  • Average mass249.091 Da
  • Monoisotopic mass248.000702 Da
  • ChemSpider ID9120032
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(2S)-2-(2,4-Dichlorophénoxy)propanoate de méthyle [French] [ACD/IUPAC Name]
Methyl (2S)-2-(2,4-dichlorophenoxy)propanoate [ACD/IUPAC Name]
Methyl-(2S)-2-(2,4-dichlorphenoxy)propanoat [German] [ACD/IUPAC Name]
Propanoic acid, 2-(2,4-dichlorophenoxy)-, methyl ester, (2S)- [ACD/Index Name]
23844-57-7 [RN]
245-907-4 [EINECS]
dichlorprop-methyl [BSI] [ISO]
UNII-0948O1VDCU

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 307.2±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 54.8±3.0 kJ/mol
Flash Point: 123.3±22.7 °C
Index of Refraction: 1.524
Molar Refractivity: 58.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.00
ACD/LogD (pH 5.5): 3.32
ACD/BCF (pH 5.5): 194.60
ACD/KOC (pH 5.5): 1514.20
ACD/LogD (pH 7.4): 3.32
ACD/BCF (pH 7.4): 194.60
ACD/KOC (pH 7.4): 1514.20
Polar Surface Area: 36 Å2
Polarizability: 23.1±0.5 10-24cm3
Surface Tension: 39.2±3.0 dyne/cm
Molar Volume: 190.7±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) =  3.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  295.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  74.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000859  (Modified Grain method)
    Subcooled liquid VP: 0.00252 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):  34.89
       log Kow used: 3.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  44.175 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.92E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.070E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.32  (KowWin est)
  Log Kaw used:  -3.795  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.115
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5702
   Biowin2 (Non-Linear Model)     :   0.8543
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3176  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4638  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4972
   Biowin6 (MITI Non-Linear Model):   0.2620
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2299
 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):  0.336 Pa (0.00252 mm Hg)
  Log Koa (Koawin est  ): 7.115
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.93E-006 
       Octanol/air (Koa) model:  3.2E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000322 
       Mackay model           :  0.000714 
       Octanol/air (Koa) model:  0.000256 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.8866 E-12 cm3/molecule-sec
      Half-Life =     1.817 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.804 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000518 (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 = 1.857 (BCF = 71.99)
       log Kow used: 3.32 (estimated)

 Volatilization from Water:
    Henry LC:  3.92E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      237.3  hours   (9.889 days)
    Half-Life from Model Lake :       2722  hours   (113.4 days)

 Removal In Wastewater Treatment:
    Total removal:               9.73  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     9.38  percent
    Total to Air:                0.20  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.19            43.6         1000       
   Water     18.1            900          1000       
   Soil      79.9            1.8e+003     1000       
   Sediment  0.858           8.1e+003     0          
     Persistence Time: 1.07e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement