ChemSpider 2D Image | Ethyl 4-Chlorobutyrate | C6H11ClO2

Ethyl 4-Chlorobutyrate

  • Molecular FormulaC6H11ClO2
  • Average mass150.603 Da
  • Monoisotopic mass150.044754 Da
  • ChemSpider ID17448

More details:






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

221-591-3 [EINECS]
3153-36-4 [RN]
4-Chlorobutanoate d'éthyle [French] [ACD/IUPAC Name]
Butanoic acid, 4-chloro-, ethyl ester [ACD/Index Name]
Butanoic acid, 4-chloro-, ethyl ester (9CI)
Butyric acid, 4-chloro-, ethyl ester
Butyric acid, 4-chloro-, ethyl ester (8CI)
Ethyl 4-chlorobutanoate [ACD/IUPAC Name]
Ethyl 4-Chlorobutyrate
Ethyl γ-chlorobutyrate
More...

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

MFCD00001004 [DBID]
24020_FLUKA [DBID]
E16953_ALDRICH [DBID]
NSC 81215 [DBID]
NSC81215 [DBID]
ZINC01574312 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      23-26-37 Alfa Aesar A11070
      36/37/38 Alfa Aesar A11070
      DANGER: FLAMMABLE, irritates skin and eyes Alfa Aesar A11070
      H315-H319-H335 Alfa Aesar A11070
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar A11070
      Warning Alfa Aesar A11070
      WARNING: Irritates lungs, eyes, skin Alfa Aesar A11070
  • Gas Chromatography
    • Retention Index (Kovats):

      1010 (estimated with error: 89) NIST Spectra mainlib_230713
      1002 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.33 mm; Column length: 25 m; Column type: Capillary; Start T: 140 C; CAS no: 3153364; Active phase: SE-30; Carrier gas: N2; Data type: Kovats RI; Authors: Haken, J.K.; Korhonen, I.O.O., Gas chromatography of homologous esters. XXVIII. Retention increments of aliphatic C1-C18 n-alkyl esters of butanoic acid and its monochloro derivatives on SE-30 and OV-351 capillary columns, J. Chromatogr., 320, 1985, 325-334.) NIST Spectra nist ri
      1015 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.33 mm; Column length: 25 m; Column type: Capillary; Start T: 80 C; CAS no: 3153364; Active phase: SE-30; Carrier gas: N2; Data type: Kovats RI; Authors: Haken, J.K.; Korhonen, I.O.O., Gas chromatography of homologous esters. XXVIII. Retention increments of aliphatic C1-C18 n-alkyl esters of butanoic acid and its monochloro derivatives on SE-30 and OV-351 capillary columns, J. Chromatogr., 320, 1985, 325-334.) NIST Spectra nist ri
      1018 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.33 mm; Column length: 25 m; Column type: Capillary; Start T: 120 C; CAS no: 3153364; Active phase: SE-30; Carrier gas: N2; Data type: Kovats RI; Authors: Haken, J.K.; Korhonen, I.O.O., Gas chromatography of homologous esters. XXVIII. Retention increments of aliphatic C1-C18 n-alkyl esters of butanoic acid and its monochloro derivatives on SE-30 and OV-351 capillary columns, J. Chromatogr., 320, 1985, 325-334.) NIST Spectra nist ri
      1022 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.33 mm; Column length: 25 m; Column type: Capillary; Start T: 100 C; CAS no: 3153364; Active phase: SE-30; Carrier gas: N2; Data type: Kovats RI; Authors: Haken, J.K.; Korhonen, I.O.O., Gas chromatography of homologous esters. XXVIII. Retention increments of aliphatic C1-C18 n-alkyl esters of butanoic acid and its monochloro derivatives on SE-30 and OV-351 capillary columns, J. Chromatogr., 320, 1985, 325-334.) NIST Spectra nist ri

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

Density: 1.1±0.1 g/cm3
Boiling Point: 186.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.7±0.3 mmHg at 25°C
Enthalpy of Vaporization: 42.2±3.0 kJ/mol
Flash Point: 51.7±0.0 °C
Index of Refraction: 1.426
Molar Refractivity: 36.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.70
ACD/LogD (pH 5.5): 2.03
ACD/BCF (pH 5.5): 20.62
ACD/KOC (pH 5.5): 303.62
ACD/LogD (pH 7.4): 2.03
ACD/BCF (pH 7.4): 20.62
ACD/KOC (pH 7.4): 303.62
Polar Surface Area: 26 Å2
Polarizability: 14.5±0.5 10-24cm3
Surface Tension: 30.2±3.0 dyne/cm
Molar Volume: 142.4±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) =  2.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  184.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -24.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.795  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  184 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1213
       log Kow used: 2.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1763 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.45E-004  atm-m3/mole
   Group Method:   6.74E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.299E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.10  (KowWin est)
  Log Kaw used:  -2.227  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.327
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7386
   Biowin2 (Non-Linear Model)     :   0.9568
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8334  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7588  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8070
   Biowin6 (MITI Non-Linear Model):   0.8484
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0177
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  96.4 Pa (0.723 mm Hg)
  Log Koa (Koawin est  ): 4.327
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.11E-008 
       Octanol/air (Koa) model:  5.21E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.12E-006 
       Mackay model           :  2.49E-006 
       Octanol/air (Koa) model:  4.17E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.8679 E-12 cm3/molecule-sec
      Half-Life =     3.730 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    44.754 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.81E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  40.3
      Log Koc:  1.605 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  8.722E-002  L/mol-sec
  Kb Half-Life at pH 8:      91.978  days   
  Kb Half-Life at pH 7:       2.518  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.917 (BCF = 8.266)
       log Kow used: 2.10 (estimated)

 Volatilization from Water:
    Henry LC:  6.74E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      107.9  hours   (4.494 days)
    Half-Life from Model Lake :       1280  hours   (53.31 days)

 Removal In Wastewater Treatment:
    Total removal:               2.72  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.25  percent
    Total to Air:                0.38  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.35            89.5         1000       
   Water     29.7            360          1000       
   Soil      65.9            720          1000       
   Sediment  0.117           3.24e+003    0          
     Persistence Time: 440 hr




                    

Click to predict properties on the Chemicalize site






Advertisement