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Search term: MF = 'C_{13}H_{17}ClO_{3}'
ChemSpider 2D Image | Ethyl 2-(2-chloro-5-methylphenoxy)butanoate | C13H17ClO3

Ethyl 2-(2-chloro-5-methylphenoxy)butanoate

  • Molecular FormulaC13H17ClO3
  • Average mass256.725 Da
  • Monoisotopic mass256.086609 Da
  • ChemSpider ID3674623

More details:

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

2-(2-Chloro-5-méthylphénoxy)butanoate d'éthyle [French] [ACD/IUPAC Name]
Butanoic acid, 2-(2-chloro-5-methylphenoxy)-, ethyl ester [ACD/Index Name]
Ethyl 2-(2-chloro-5-methylphenoxy)butanoate [ACD/IUPAC Name]
Ethyl-2-(2-chlor-5-methylphenoxy)butanoat [German] [ACD/IUPAC Name]
2-(2-Chloro-5-methyl-phenoxy)-butyric acid ethyl ester
590356-54-0 [RN]
MFCD03945985

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 331.6±27.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 57.4±3.0 kJ/mol
    Flash Point: 124.4±22.7 °C
    Index of Refraction: 1.504
    Molar Refractivity: 67.5±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.82
    ACD/LogD (pH 5.5): 3.86
    ACD/BCF (pH 5.5): 508.92
    ACD/KOC (pH 5.5): 3013.17
    ACD/LogD (pH 7.4): 3.86
    ACD/BCF (pH 7.4): 508.92
    ACD/KOC (pH 7.4): 3013.17
    Polar Surface Area: 36 Å2
    Polarizability: 26.8±0.5 10-24cm3
    Surface Tension: 36.0±3.0 dyne/cm
    Molar Volume: 228.1±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) =  4.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  315.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  82.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000248  (Modified Grain method)
    Subcooled liquid VP: 0.000873 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):  5.552
       log Kow used: 4.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.6336 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.03E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.509E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.21  (KowWin est)
  Log Kaw used:  -3.376  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.586
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8037
   Biowin2 (Non-Linear Model)     :   0.9860
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4325  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5495  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6086
   Biowin6 (MITI Non-Linear Model):   0.5323
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1474
 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):  0.116 Pa (0.000873 mm Hg)
  Log Koa (Koawin est  ): 7.586
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.58E-005 
       Octanol/air (Koa) model:  9.46E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00093 
       Mackay model           :  0.00206 
       Octanol/air (Koa) model:  0.000756 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.0169 E-12 cm3/molecule-sec
      Half-Life =     0.445 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.344 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00149 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  927.2
      Log Koc:  2.967 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.196E-001  L/mol-sec
  Kb Half-Life at pH 8:      67.063  days   
  Kb Half-Life at pH 7:       1.836  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.539 (BCF = 345.7)
       log Kow used: 4.21 (estimated)

 Volatilization from Water:
    Henry LC:  1.03E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      92.71  hours   (3.863 days)
    Half-Life from Model Lake :       1146  hours   (47.74 days)

 Removal In Wastewater Treatment:
    Total removal:              40.72  percent
    Total biodegradation:        0.40  percent
    Total sludge adsorption:    39.98  percent
    Total to Air:                0.33  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.418           10.7         1000       
   Water     15.9            900          1000       
   Soil      77.6            1.8e+003     1000       
   Sediment  6.1             8.1e+003     0          
     Persistence Time: 1.11e+003 hr

    Click to predict properties on the Chemicalize site


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