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Search term: DYTXZENELHEQDA (Found by InChIKey (skeleton match))

ChemSpider 2D Image | 2-(3,5-Dimethylphenoxy)ethyl 5-chloro-2-hydroxybenzoate | C17H17ClO4

2-(3,5-Dimethylphenoxy)ethyl 5-chloro-2-hydroxybenzoate

  • Molecular FormulaC17H17ClO4
  • Average mass320.767 Da
  • Monoisotopic mass320.081543 Da
  • ChemSpider ID11097076

More details:






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

2-(3,5-Dimethylphenoxy)ethyl 5-chloro-2-hydroxybenzoate [ACD/IUPAC Name]
2-(3,5-Dimethylphenoxy)ethyl-5-chlorsalicylat [German] [ACD/IUPAC Name]
5-Chloro-2-hydroxybenzoate de 2-(3,5-diméthylphénoxy)éthyle [French] [ACD/IUPAC Name]
Benzoic acid, 5-chloro-2-hydroxy-, 2-(3,5-dimethylphenoxy)ethyl ester [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 467.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.7±3.0 kJ/mol
Flash Point: 236.2±28.7 °C
Index of Refraction: 1.584
Molar Refractivity: 85.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.51
ACD/LogD (pH 5.5): 5.23
ACD/BCF (pH 5.5): 5555.87
ACD/KOC (pH 5.5): 16623.31
ACD/LogD (pH 7.4): 4.96
ACD/BCF (pH 7.4): 2980.34
ACD/KOC (pH 7.4): 8917.26
Polar Surface Area: 56 Å2
Polarizability: 33.8±0.5 10-24cm3
Surface Tension: 47.6±3.0 dyne/cm
Molar Volume: 255.2±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) =  6.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  420.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  166.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.76E-008  (Modified Grain method)
    Subcooled liquid VP: 5.05E-007 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):  0.2284
       log Kow used: 6.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.2727 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.36E-008  atm-m3/mole
   Group Method:   4.06E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.252E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.08  (KowWin est)
  Log Kaw used:  -6.016  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.096
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9437
   Biowin2 (Non-Linear Model)     :   0.9921
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2725  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4283  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5983
   Biowin6 (MITI Non-Linear Model):   0.3770
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3997
 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):  6.73E-005 Pa (5.05E-007 mm Hg)
  Log Koa (Koawin est  ): 12.096
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0446 
       Octanol/air (Koa) model:  0.306 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.617 
       Mackay model           :  0.781 
       Octanol/air (Koa) model:  0.961 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 158.9583 E-12 cm3/molecule-sec
      Half-Life =     0.067 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.807 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.699 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.695E+004
      Log Koc:  4.229 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.922E-001  L/mol-sec
  Kb Half-Life at pH 8:      16.300  days   
  Kb Half-Life at pH 7:     162.998  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.978 (BCF = 9504)
       log Kow used: 6.08 (estimated)

 Volatilization from Water:
    Henry LC:  2.36E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.443E+004  hours   (1851 days)
    Half-Life from Model Lake : 4.849E+005  hours   (2.02E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              92.47  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.70  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       0.0257          1.61         1000       
   Water     3.67            900          1000       
   Soil      36.3            1.8e+003     1000       
   Sediment  60              8.1e+003     0          
     Persistence Time: 2.63e+003 hr




                    

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