UNII:LXW30UR82C C5H9ClO2 structure

Flashcard maker : Karlie Mack

C5H9ClO2 structure
Molecular Formula C5H9ClO2
Average mass 136.577 Da
Density 1.1±0.1 g/cm3
Boiling Point 149.0±8.0 °C at 760 mmHg
Flash Point 38.3±0.0 °C
Molar Refractivity 31.8±0.3 cm3
Polarizability 12.6±0.5 10-24cm3
Surface Tension 28.4±3.0 dyne/cm
Molar Volume 126.3±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Experimental Physico-chemical Properties
    • Experimental Boiling Point:

      146-149 °C Alfa Aesar L13410
      146-149 °C Oakwood
      [098895]
      146-149 °C LabNetwork LN00223431
    • Experimental Flash Point:

      38 °C Alfa Aesar
      38 °F (3.3333 °C)
      Alfa Aesar L13410
      42 °C Oakwood
      [098895]
      42 °C LabNetwork LN00223431
    • Experimental Gravity:

      1.072 g/mL Alfa Aesar L13410
      1.072 g/mL Oakwood
      [098895]
    • Experimental Refraction Index:

      1.417 Alfa Aesar L13410
  • Miscellaneous
    • Safety:

      10-36/37/38 Alfa Aesar L13410
      26-37 Alfa Aesar L13410
      3 Alfa Aesar L13410
      CORROSIVE Alfa Aesar L13410
      H226-H315-H319-H335 Alfa Aesar L13410
      P210-P261-P303+P361+P353-P305+P351+P338-P405-P501a Alfa Aesar L13410
      Warning Alfa Aesar L13410
  • Gas Chromatography
    • Retention Index (Kovats):

      826 (estimated with error: 89) NIST Spectra mainlib_107390, replib_190287, replib_233581, replib_375619
      832 (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: 535137; Active phase: SE-30; Data type: Kovats RI; Authors: Haken, J.K.; Korhonen, I.O.O., Gas chromatography of homologous esters. XXVII. Retention increments of C1-C18 primary alkanols and their 2-chloropropanoyl and 3-chloropropanoyl derivatives on SE-30 and OV-351 capillary columns, J. Chromatogr., 319, 1985, 131-142.) NIST Spectra nist ri
      841 (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: 535137; Active phase: SE-30; Data type: Kovats RI; Authors: Haken, J.K.; Korhonen, I.O.O., Gas chromatography of homologous esters. XXVII. Retention increments of C1-C18 primary alkanols and their 2-chloropropanoyl and 3-chloropropanoyl derivatives on SE-30 and OV-351 capillary columns, J. Chromatogr., 319, 1985, 131-142.) NIST Spectra nist ri
      851 (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: 535137; Active phase: SE-30; Data type: Kovats RI; Authors: Haken, J.K.; Korhonen, I.O.O., Gas chromatography of homologous esters. XXVII. Retention increments of C1-C18 primary alkanols and their 2-chloropropanoyl and 3-chloropropanoyl derivatives on SE-30 and OV-351 capillary columns, J. Chromatogr., 319, 1985, 131-142.) NIST Spectra nist ri
      848 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.28 mm; Column length: 19 m; Column type: Capillary; Start T: 100 C; CAS no: 535137; Active phase: OV-101; Carrier gas: N2; Data type: Kovats RI; Authors: Horna, A.; Taborsky, J.; Churacek, J.; Dufka, O., Chromatography of monomers. IV. Gas-liquid chromatographic studies of C1-C6 n-alkyl and C3-C6 isoalkyl acrylates and their hydrogen halide and halogen addition derivatives, J. Chromatogr., 348, 1985, 141-149.) NIST Spectra nist ri
      838 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.22 mm; Column length: 15 m; Column type: Capillary; Start T: 80 C; CAS no: 535137; Active phase: OV-101; Data type: Kovats RI; Authors: Komarek, K.; Hornova, L.; Horna, A.; Churacek, J., Glass capillary gas chromatography of homologous series of esters. III. Separation of alkyl halogenopropionates and halogenobutyrates on OV-101, J. Chromatogr., 262, 1983, 316-320.) NIST Spectra nist ri
      1229 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Start T: 120 C; CAS no: 535137; Active phase: OV-351; Carrier gas: N2; Data type: Kovats RI; Authors: Haken, J.K.; Korhonen, I.O.O., Gas chromatography of homologous esters. XXVII. Retention increments of C1-C18 primary alkanols and their 2-chloropropanoyl and 3-chloropropanoyl derivatives on SE-30 and OV-351 capillary columns, J. Chromatogr., 319, 1985, 131-142.) NIST Spectra nist ri
      1232 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Start T: 80 C; CAS no: 535137; Active phase: OV-351; Carrier gas: N2; Data type: Kovats RI; Authors: Haken, J.K.; Korhonen, I.O.O., Gas chromatography of homologous esters. XXVII. Retention increments of C1-C18 primary alkanols and their 2-chloropropanoyl and 3-chloropropanoyl derivatives on SE-30 and OV-351 capillary columns, J. Chromatogr., 319, 1985, 131-142.) NIST Spectra nist ri
      1250 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Start T: 100 C; CAS no: 535137; Active phase: OV-351; Carrier gas: N2; Data type: Kovats RI; Authors: Haken, J.K.; Korhonen, I.O.O., Gas chromatography of homologous esters. XXVII. Retention increments of C1-C18 primary alkanols and their 2-chloropropanoyl and 3-chloropropanoyl derivatives on SE-30 and OV-351 capillary columns, J. Chromatogr., 319, 1985, 131-142.) NIST Spectra nist ri
      1254 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Start T: 140 C; CAS no: 535137; Active phase: OV-351; Carrier gas: N2; Data type: Kovats RI; Authors: Haken, J.K.; Korhonen, I.O.O., Gas chromatography of homologous esters. XXVII. Retention increments of C1-C18 primary alkanols and their 2-chloropropanoyl and 3-chloropropanoyl derivatives on SE-30 and OV-351 capillary columns, J. Chromatogr., 319, 1985, 131-142.) NIST Spectra nist ri
      1288 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Start T: 160 C; CAS no: 535137; Active phase: OV-351; Carrier gas: N2; Data type: Kovats RI; Authors: Haken, J.K.; Korhonen, I.O.O., Gas chromatography of homologous esters. XXVII. Retention increments of C1-C18 primary alkanols and their 2-chloropropanoyl and 3-chloropropanoyl derivatives on SE-30 and OV-351 capillary columns, J. Chromatogr., 319, 1985, 131-142.) NIST Spectra nist ri
      1290 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Start T: 180 C; CAS no: 535137; Active phase: OV-351; Carrier gas: N2; Data type: Kovats RI; Authors: Haken, J.K.; Korhonen, I.O.O., Gas chromatography of homologous esters. XXVII. Retention increments of C1-C18 primary alkanols and their 2-chloropropanoyl and 3-chloropropanoyl derivatives on SE-30 and OV-351 capillary columns, J. Chromatogr., 319, 1985, 131-142.) NIST Spectra nist ri
      1226 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column diameter: 0.23 mm; Column length: 46 m; Column type: Capillary; Start T: 100 C; CAS no: 535137; Active phase: SP-1000; Carrier gas: N2; Data type: Kovats RI; Authors: Horna, A.; Taborsky, J.; Churacek, J.; Dufka, O., Chromatography of monomers. IV. Gas-liquid chromatographic studies of C1-C6 n-alkyl and C3-C6 isoalkyl acrylates and their hydrogen halide and halogen addition derivatives, J. Chromatogr., 348, 1985, 141-149.) NIST Spectra nist ri
    • Retention Index (Linear):

      857 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: Multi-step temperature program; T(initial)=60C; T(final)=270C; CAS no: 535137; Active phase: VF-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Tretyakov, K.V., Retention Data. NIST Mass Spectrometry Data Center., 2011.) 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: 149.0±8.0 °C at 760 mmHg
Vapour Pressure: 4.1±0.3 mmHg at 25°C
Enthalpy of Vaporization: 38.6±3.0 kJ/mol
Flash Point: 38.3±0.0 °C
Index of Refraction: 1.417
Molar Refractivity: 31.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.29
ACD/LogD (pH 5.5): 1.26
ACD/BCF (pH 5.5): 5.34
ACD/KOC (pH 5.5): 115.39
ACD/LogD (pH 7.4): 1.26
ACD/BCF (pH 7.4): 5.34
ACD/KOC (pH 7.4): 115.39
Polar Surface Area: 26 Å2
Polarizability: 12.6±0.5 10-24cm3
Surface Tension: 28.4±3.0 dyne/cm
Molar Volume: 126.3±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) = 1.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 137.87 (Adapted Stein & Brown method)
 Melting Pt (deg C): -51.48 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 4.61 (Mean VP of Antoine & Grain methods)
 BP (exp database): 147 deg C
 VP (exp database): 3.61E+00 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 4222
 log Kow used: 1.54 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 9227.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.09E-004 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.962E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.54 (KowWin est)
 Log Kaw used: -2.351 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 3.891
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.7453
 Biowin2 (Non-Linear Model) : 0.9643
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.8644 (weeks )
 Biowin4 (Primary Survey Model) : 3.7790 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.6502
 Biowin6 (MITI Non-Linear Model): 0.6810
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.6943
 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): 481 Pa (3.61 mm Hg)
 Log Koa (Koawin est ): 3.891
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 6.23E-009 
 Octanol/air (Koa) model: 1.91E-009 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 2.25E-007 
 Mackay model : 4.99E-007 
 Octanol/air (Koa) model: 1.53E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 1.3788 E-12 cm3/molecule-sec
 Half-Life = 7.758 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 93.091 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 3.62E-007 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 18.7
 Log Koc: 1.272 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 4.697E+000 L/mol-sec
 Kb Half-Life at pH 8: 1.708 days 
 Kb Half-Life at pH 7: 17.080 days 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 0.483 (BCF = 3.038)
 log Kow used: 1.54 (estimated)

 Volatilization from Water:
 Henry LC: 0.000109 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 7.47 hours
 Half-Life from Model Lake : 179.5 hours (7.479 days)

 Removal In Wastewater Treatment:
 Total removal: 7.16 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.81 percent
 Total to Air: 5.26 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 12.5 186 1000 
 Water 36 360 1000 
 Soil 51.5 720 1000 
 Sediment 0.0874 3.24e+003 0 
 Persistence Time: 307 hr




 

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