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ChemSpider 2D Image | 2-Phenoxyethyl (4-chloro-3-methylphenoxy)acetate | C17H17ClO4

2-Phenoxyethyl (4-chloro-3-methylphenoxy)acetate

  • Molecular FormulaC17H17ClO4
  • Average mass320.767 Da
  • Monoisotopic mass320.081543 Da
  • ChemSpider ID7689912

More details:

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

(4-Chloro-3-méthylphénoxy)acétate de 2-phénoxyéthyle [French] [ACD/IUPAC Name]
2-Phenoxyethyl (4-chloro-3-methylphenoxy)acetate [ACD/IUPAC Name]
2-Phenoxyethyl-(4-chlor-3-methylphenoxy)acetat [German] [ACD/IUPAC Name]
Acetic acid, 2-(4-chloro-3-methylphenoxy)-, 2-phenoxyethyl ester [ACD/Index Name]

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

ZINC08276850 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 434.2±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 69.0±3.0 kJ/mol
Flash Point: 163.2±24.9 °C
Index of Refraction: 1.556
Molar Refractivity: 84.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.99
ACD/LogD (pH 5.5): 4.27
ACD/BCF (pH 5.5): 1037.26
ACD/KOC (pH 5.5): 5016.17
ACD/LogD (pH 7.4): 4.27
ACD/BCF (pH 7.4): 1037.26
ACD/KOC (pH 7.4): 5016.17
Polar Surface Area: 45 Å2
Polarizability: 33.5±0.5 10-24cm3
Surface Tension: 43.0±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) =  4.54

 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):  1.233
       log Kow used: 4.54 (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:

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.52E-008  atm-m3/mole
   Group Method:   5.11E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.266E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.54  (KowWin est)
  Log Kaw used:  -5.987  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.527
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0332
   Biowin2 (Non-Linear Model)     :   0.9994
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2548  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5392  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7537
   Biowin6 (MITI Non-Linear Model):   0.6670
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1226
 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  ): 10.527
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00237 
       Octanol/air (Koa) model:  0.00826 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0789 
       Mackay model           :  0.159 
       Octanol/air (Koa) model:  0.398 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  48.6429 E-12 cm3/molecule-sec
      Half-Life =     0.220 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.639 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    :  4897
      Log Koc:  3.690 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.160E+000  L/mol-sec
  Kb Half-Life at pH 8:      21.018  hours  
  Kb Half-Life at pH 7:       8.758  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.795 (BCF = 623.6)
       log Kow used: 4.54 (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:              58.12  percent
    Total biodegradation:        0.54  percent
    Total sludge adsorption:    57.58  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       0.0934          5.28         1000       
   Water     12.4            900          1000       
   Soil      77.4            1.8e+003     1000       
   Sediment  10.1            8.1e+003     0          
     Persistence Time: 1.52e+003 hr


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