ChemSpider 2D Image | 2-Hydroxyethyl 2-(4-chlorophenoxy)-2-methylpropanoate | C12H15ClO4

2-Hydroxyethyl 2-(4-chlorophenoxy)-2-methylpropanoate

  • Molecular FormulaC12H15ClO4
  • Average mass258.698 Da
  • Monoisotopic mass258.065887 Da
  • ChemSpider ID148097

More details:






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

2-(4-Chlorophénoxy)-2-méthylpropanoate de 2-hydroxyéthyle [French] [ACD/IUPAC Name]
2-Hydroxyethyl 2-(4-chlorophenoxy)-2-methylpropanoate [ACD/IUPAC Name]
2-Hydroxyethyl-2-(4-chlorphenoxy)-2-methylpropanoat [German] [ACD/IUPAC Name]
Propanoic acid, 2-(4-chlorophenoxy)-2-methyl-, 2-hydroxyethyl ester [ACD/Index Name]
2-hydroxyethyl2-(4-chlorophenoxy)-2-methylpropanoate
31637-96-4 [RN]
3651-13-6 [RN]
Etofibrate 2-hydroxymethyl-2-(4-chlorophenoxy)-2-methyl propionate
p-Chlorophenoxy-2 methyl-2 propionate d'(hydroxy-2 ethyle) [French]
PROPANOIC ACID 2-(4-CHLOROPHENOXY)-2-METHYL-,2-HYDROXYETHYL ESTER

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

Density: 1.2±0.1 g/cm3
Boiling Point: 387.1±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 67.1±3.0 kJ/mol
Flash Point: 187.9±22.3 °C
Index of Refraction: 1.527
Molar Refractivity: 64.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.96
ACD/LogD (pH 5.5): 2.40
ACD/BCF (pH 5.5): 39.27
ACD/KOC (pH 5.5): 481.59
ACD/LogD (pH 7.4): 2.40
ACD/BCF (pH 7.4): 39.27
ACD/KOC (pH 7.4): 481.59
Polar Surface Area: 56 Å2
Polarizability: 25.5±0.5 10-24cm3
Surface Tension: 43.1±3.0 dyne/cm
Molar Volume: 209.0±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) =  2.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  344.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  107.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.13E-006  (Modified Grain method)
    Subcooled liquid VP: 7.33E-006 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):  986
       log Kow used: 2.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1633.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.41E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.901E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.16  (KowWin est)
  Log Kaw used:  -7.856  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.016
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7229
   Biowin2 (Non-Linear Model)     :   0.9544
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4508  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5912  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8489
   Biowin6 (MITI Non-Linear Model):   0.8003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0933
 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):  0.000977 Pa (7.33E-006 mm Hg)
  Log Koa (Koawin est  ): 10.016
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00307 
       Octanol/air (Koa) model:  0.00255 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0998 
       Mackay model           :  0.197 
       Octanol/air (Koa) model:  0.169 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.2295 E-12 cm3/molecule-sec
      Half-Life =     0.808 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.702 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.148 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  24.05
      Log Koc:  1.381 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.843E-003  L/mol-sec
  Kb Half-Life at pH 8:       3.759  years  
  Kb Half-Life at pH 7:      37.592  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.310 (BCF = 2.044)
       log Kow used: 2.16 (estimated)

 Volatilization from Water:
    Henry LC:  3.41E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.762E+006  hours   (1.151E+005 days)
    Half-Life from Model Lake : 3.013E+007  hours   (1.255E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.42  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.32  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00346         19.4         1000       
   Water     20.4            900          1000       
   Soil      79.5            1.8e+003     1000       
   Sediment  0.0964          8.1e+003     0          
     Persistence Time: 1.5e+003 hr




                    

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