ChemSpider 2D Image | 2-Chlorobenzyl (2-ethoxyphenoxy)acetate | C17H17ClO4

2-Chlorobenzyl (2-ethoxyphenoxy)acetate

  • Molecular FormulaC17H17ClO4
  • Average mass320.767 Da
  • Monoisotopic mass320.081543 Da
  • ChemSpider ID642487

More details:

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

(2-Éthoxyphénoxy)acétate de 2-chlorobenzyle [French] [ACD/IUPAC Name]
2-Chlorbenzyl-(2-ethoxyphenoxy)acetat [German] [ACD/IUPAC Name]
2-Chlorobenzyl (2-ethoxyphenoxy)acetate [ACD/IUPAC Name]
Acetic acid, 2-(2-ethoxyphenoxy)-, (2-chlorophenyl)methyl ester [ACD/Index Name]
(2-chlorophenyl)methyl 2-(2-ethoxyphenoxy)acetate
2-chlorobenzyl 2-(2-ethoxyphenoxy)acetate

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

ZINC00151486 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 419.1±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.3±3.0 kJ/mol
Flash Point: 155.4±23.6 °C
Index of Refraction: 1.557
Molar Refractivity: 84.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.17
ACD/LogD (pH 5.5): 3.95
ACD/BCF (pH 5.5): 594.90
ACD/KOC (pH 5.5): 3369.36
ACD/LogD (pH 7.4): 3.95
ACD/BCF (pH 7.4): 594.90
ACD/KOC (pH 7.4): 3369.36
Polar Surface Area: 45 Å2
Polarizability: 33.6±0.5 10-24cm3
Surface Tension: 42.7±3.0 dyne/cm
Molar Volume: 263.1±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) =  4.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  397.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  139.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.62E-007  (Modified Grain method)
    Subcooled liquid VP: 9.49E-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):  3.405
       log Kow used: 4.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.28857 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.52E-008  atm-m3/mole
   Group Method:   3.62E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.206E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.02  (KowWin est)
  Log Kaw used:  -5.987  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.007
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8504
   Biowin2 (Non-Linear Model)     :   0.9934
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3077  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6028  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6075
   Biowin6 (MITI Non-Linear Model):   0.4632
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1633
 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):  0.00127 Pa (9.49E-006 mm Hg)
  Log Koa (Koawin est  ): 10.007
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00237 
       Octanol/air (Koa) model:  0.00249 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0789 
       Mackay model           :  0.159 
       Octanol/air (Koa) model:  0.166 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  29.7062 E-12 cm3/molecule-sec
      Half-Life =     0.360 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.321 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.119 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5238
      Log Koc:  3.719 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.408E+001  L/mol-sec
  Kb Half-Life at pH 8:      13.671  hours  
  Kb Half-Life at pH 7:       5.696  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.397 (BCF = 249.4)
       log Kow used: 4.02 (estimated)

 Volatilization from Water:
    Henry LC:  2.52E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.161E+004  hours   (1734 days)
    Half-Life from Model Lake : 4.541E+005  hours   (1.892E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              30.99  percent
    Total biodegradation:        0.33  percent
    Total sludge adsorption:    30.66  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       0.121           8.64         1000       
   Water     13.1            900          1000       
   Soil      83.5            1.8e+003     1000       
   Sediment  3.24            8.1e+003     0          
     Persistence Time: 1.5e+003 hr

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