ChemSpider 2D Image | Ethyl 4-(3-chlorophenoxy)butanoate | C12H15ClO3

Ethyl 4-(3-chlorophenoxy)butanoate

  • Molecular FormulaC12H15ClO3
  • Average mass242.699 Da
  • Monoisotopic mass242.070969 Da
  • ChemSpider ID34621

More details:

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

4-(3-Chlorophénoxy)butanoate d'éthyle [French] [ACD/IUPAC Name]
Butanoic acid, 4-(3-chlorophenoxy)-, ethyl ester [ACD/Index Name]
Ethyl 4-(3-chlorophenoxy)butanoate [ACD/IUPAC Name]
Ethyl-4-(3-chlorphenoxy)butanoat [German] [ACD/IUPAC Name]
[37483-53-7] [RN]
37483-53-7 [RN]
'37483-53-7 [EINECS]
4-(3-Chlorophenoxy)butanoic acid ethyl ester
4-(3-Chloro-phenoxy)-butyric acid ethyl ester
Ethyl 4-(3-chlorophenoxy)butyrate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 1973606 [DBID]
CCRIS 4693 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 340.2±22.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 58.4±3.0 kJ/mol
    Flash Point: 135.1±21.3 °C
    Index of Refraction: 1.506
    Molar Refractivity: 62.8±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.76
    ACD/LogD (pH 5.5): 3.45
    ACD/BCF (pH 5.5): 248.56
    ACD/KOC (pH 5.5): 1804.08
    ACD/LogD (pH 7.4): 3.45
    ACD/BCF (pH 7.4): 248.56
    ACD/KOC (pH 7.4): 1804.08
    Polar Surface Area: 36 Å2
    Polarizability: 24.9±0.5 10-24cm3
    Surface Tension: 37.6±3.0 dyne/cm
    Molar Volume: 211.4±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) =  3.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  309.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  76.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000383  (Modified Grain method)
    Subcooled liquid VP: 0.00117 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):  16.86
       log Kow used: 3.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10.654 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.32E-006  atm-m3/mole
   Group Method:   3.70E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.254E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.73  (KowWin est)
  Log Kaw used:  -4.268  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.998
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7557
   Biowin2 (Non-Linear Model)     :   0.9797
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5383  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6383  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7662
   Biowin6 (MITI Non-Linear Model):   0.7836
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4263
 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):  0.156 Pa (0.00117 mm Hg)
  Log Koa (Koawin est  ): 7.998
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.92E-005 
       Octanol/air (Koa) model:  2.44E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000694 
       Mackay model           :  0.00154 
       Octanol/air (Koa) model:  0.00195 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.1737 E-12 cm3/molecule-sec
      Half-Life =     0.380 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.556 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00112 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  597.1
      Log Koc:  2.776 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.266E-002  L/mol-sec
  Kb Half-Life at pH 8:     128.021  days   
  Kb Half-Life at pH 7:       3.505  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.174 (BCF = 149.2)
       log Kow used: 3.73 (estimated)

 Volatilization from Water:
    Henry LC:  3.7E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      248.1  hours   (10.34 days)
    Half-Life from Model Lake :       2837  hours   (118.2 days)

 Removal In Wastewater Treatment:
    Total removal:              19.56  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    19.15  percent
    Total to Air:                0.17  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.364           9.11         1000       
   Water     17.4            900          1000       
   Soil      80.1            1.8e+003     1000       
   Sediment  2.17            8.1e+003     0          
     Persistence Time: 1.07e+003 hr

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