Isobutyl acrylate C7H12O2 structure

C7H12O2 structure
Molecular Formula C7H12O2
Average mass 128.169 Da
Density 0.9±0.1 g/cm3
Boiling Point 132.0±0.0 °C at 760 mmHg
Flash Point 34.5±12.0 °C
Molar Refractivity 35.9±0.3 cm3
Polarizability 14.2±0.5 10-24cm3
Surface Tension 25.6±3.0 dyne/cm
Molar Volume 143.0±3.0 cm3
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      liquid Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Heat and light sensitive. Susceptible to polymerisation. Flammable.Incompatible with strong oxidizing agents, aldehydes. Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      ORL-RAT LD50 7460 mg kg-1, IPR-MUS LD50 854 mg kg-1, SKN-MUS LD50 980 mg kg-1, IPR-RAT LD50 654 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      10-20/21-38-43 Alfa Aesar L12739
      2-9-24-37 Alfa Aesar L12739
      3 Alfa Aesar L12739
      H226-H312-H332-H315-H317 Alfa Aesar L12739
      HARMFUL / IRRITANT Alfa Aesar L12739
      P210-P261-P280-P303+P361+P353-P403+P235-P501a Alfa Aesar L12739
      Safety glasses, adequate ventilation. Oxford University Chemical Safety Data (No longer updated) More details
      Warning Alfa Aesar L12739
  • Gas Chromatography
    • Retention Index (Kovats):

      810 (estimated with error: 47) NIST Spectra mainlib_75999, replib_228845, replib_250379, replib_290811
      836 (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: 106638; 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., 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: 120 C; CAS no: 106638; Active phase: OV-101; Carrier gas: N2; Data type: Kovats RI; Authors: Horna, A.; Taborsky, J.; Dufka, O.; Matousek, P.; Churacek, J., Chromatography of monomers. II. Glass capillary gas chromatography of C1-C18 alkyl esters of acrylic and methacrylic acids, J. Chromatogr., 325, 1985, 367-378.) NIST Spectra nist ri
      838 (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: 80 C; CAS no: 106638; Active phase: OV-101; Carrier gas: N2; Data type: Kovats RI; Authors: Horna, A.; Taborsky, J.; Dufka, O.; Matousek, P.; Churacek, J., Chromatography of monomers. II. Glass capillary gas chromatography of C1-C18 alkyl esters of acrylic and methacrylic acids, J. Chromatogr., 325, 1985, 367-378.) NIST Spectra nist ri
      835 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 2 m; Column type: Packed; Start T: 100 C; CAS no: 106638; Active phase: SE-30; Substrate: Gaschrom Q; Data type: Kovats RI; Authors: Winskowski, J., Gaschromatographische Identifizierung von Stoffen anhand von Indexziffem und unterschiedlichen Detektoren, Chromatographia, 17(3), 1983, 160-165.) NIST Spectra nist ri
      1114 (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: 106638; 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
      1109 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column diameter: 0.23 mm; Column length: 46 m; Column type: Capillary; Start T: 80 C; CAS no: 106638; Active phase: SP-1000; Carrier gas: N2; Data type: Kovats RI; Authors: Horna, A.; Taborsky, J.; Dufka, O.; Matousek, P.; Churacek, J., Chromatography of monomers. II. Glass capillary gas chromatography of C1-C18 alkyl esters of acrylic and methacrylic acids, J. Chromatogr., 325, 1985, 367-378.) NIST Spectra nist ri
      1115 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column diameter: 0.23 mm; Column length: 46 m; Column type: Capillary; Start T: 120 C; CAS no: 106638; Active phase: SP-1000; Carrier gas: N2; Data type: Kovats RI; Authors: Horna, A.; Taborsky, J.; Dufka, O.; Matousek, P.; Churacek, J., Chromatography of monomers. II. Glass capillary gas chromatography of C1-C18 alkyl esters of acrylic and methacrylic acids, J. Chromatogr., 325, 1985, 367-378.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1107 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column type: Capillary; CAS no: 106638; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Vinogradov, B.A., Production, composition, properties and application of essential oils, 2004.) NIST Spectra nist ri

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

Density: 0.9±0.1 g/cm3
Boiling Point: 132.0±0.0 °C at 760 mmHg
Vapour Pressure: 9.0±0.2 mmHg at 25°C
Enthalpy of Vaporization: 37.0±3.0 kJ/mol
Flash Point: 34.5±12.0 °C
Index of Refraction: 1.417
Molar Refractivity: 35.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.20
ACD/LogD (pH 5.5): 2.14
ACD/BCF (pH 5.5): 24.96
ACD/KOC (pH 5.5): 348.14
ACD/LogD (pH 7.4): 2.14
ACD/BCF (pH 7.4): 24.96
ACD/KOC (pH 7.4): 348.14
Polar Surface Area: 26 Å2
Polarizability: 14.2±0.5 10-24cm3
Surface Tension: 25.6±3.0 dyne/cm
Molar Volume: 143.0±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) = 2.13
 Log Kow (Exper. database match) = 2.22
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 133.17 (Adapted Stein & Brown method)
 Melting Pt (deg C): -57.42 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 9.14 (Mean VP of Antoine & Grain methods)
 MP (exp database): -61 deg C
 BP (exp database): 132 deg C
 VP (exp database): 8.07E+00 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 1188
 log Kow used: 2.22 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 1800 mg/L (25 deg C)
 Exper. Ref: ULLMANN A21:159

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 2405.5 mg/L
 Wat Sol (Exper. database match) = 1800.00
 Exper. Ref: ULLMANN A21:159

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.16E-004 atm-m3/mole
 Group Method: 1.51E-004 atm-m3/mole
 Exper Database: 7.56E-04 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.297E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.22 (exp database)
 Log Kaw used: -1.510 (exp database)
 Log Koa (KOAWIN v1.10 estimate): 3.730
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.8607
 Biowin2 (Non-Linear Model) : 0.9949
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.0561 (weeks )
 Biowin4 (Primary Survey Model) : 3.8918 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.6927
 Biowin6 (MITI Non-Linear Model): 0.8489
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.4884
 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): 1.08E+003 Pa (8.07 mm Hg)
 Log Koa (Koawin est ): 3.730
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 2.79E-009 
 Octanol/air (Koa) model: 1.32E-009 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.01E-007 
 Mackay model : 2.23E-007 
 Octanol/air (Koa) model: 1.05E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 13.7639 E-12 cm3/molecule-sec
 Half-Life = 0.777 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 9.325 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec
 Half-Life = 6.549 Days (at 7E11 mol/cm3)
 Fraction sorbed to airborne particulates (phi): 1.62E-007 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 33.78
 Log Koc: 1.529 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 1.330E-002 L/mol-sec
 Kb Half-Life at pH 8: 1.651 years 
 Kb Half-Life at pH 7: 16.512 years 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 1.009 (BCF = 10.22)
 log Kow used: 2.22 (expkow database)

 Volatilization from Water:
 Henry LC: 0.000756 atm-m3/mole (Henry experimental database)
 Half-Life from Model River: 2.032 hours
 Half-Life from Model Lake : 117.1 hours (4.879 days)

 Removal In Wastewater Treatment:
 Total removal: 26.20 percent
 Total biodegradation: 0.08 percent
 Total sludge adsorption: 1.97 percent
 Total to Air: 24.14 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 6.19 16.7 1000 
 Water 34.8 360 1000 
 Soil 58.9 720 1000 
 Sediment 0.16 3.24e+003 0 
 Persistence Time: 209 hr




 

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