ChemSpider 2D Image | Isopropyl acrylate | C6H10O2

Isopropyl acrylate

  • Molecular FormulaC6H10O2
  • Average mass114.142 Da
  • Monoisotopic mass114.068077 Da
  • ChemSpider ID12193

More details:

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

1744900 [Beilstein]
1-Methylethyl 2-propenoate
1Y1&OV1U1 [WLN]
211-710-7 [EINECS]
2-Propenoic acid, 1-methylethyl ester [ACD/Index Name]
689-12-3 [RN]
Acrylate d'isopropyle [French] [ACD/IUPAC Name]
Isopropyl acrylate [ACD/IUPAC Name]
Isopropyl-acrylat [German] [ACD/IUPAC Name]
Propan-2-yl prop-2-enoate [ACD/IUPAC Name]
More...

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

5TMJ62Z1LW [DBID]
AI3-15706 [DBID]
HSDB 5441 [DBID]
NSC 32619 [DBID]
NSC32619 [DBID]
UNII:5TMJ62Z1LW [DBID]
UNII-5TMJ62Z1LW [DBID]
  • Gas Chromatography

    • Retention Index (Kovats):

      711 (estimated with error: 47) NIST Spectra mainlib_133594, replib_245677
      722 (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: 689123; 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
      725 (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: 689123; 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
      726 (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: 689123; 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
      727 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 12 ft; Column type: Packed; Start T: 150 C; CAS no: 689123; Active phase: SE-30; Carrier gas: He; Substrate: Celatom silanized (62-72 mesh); Data type: Kovats RI; Authors: Ashes, J.R.; Haken, J.K., Gas chromatography of homologous esters. IX. Structure-retention increments of unsaturated esters, J. Chromatogr., 111, 1975, 171-187.) NIST Spectra nist ri
      996 (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: 689123; 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
      994 (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: 689123; 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
      995 (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: 689123; 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

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

Density: 0.9±0.1 g/cm3
Boiling Point: 113.9±9.0 °C at 760 mmHg
Vapour Pressure: 20.4±0.2 mmHg at 25°C
Enthalpy of Vaporization: 35.2±3.0 kJ/mol
Flash Point: 22.9±12.0 °C
Index of Refraction: 1.409
Molar Refractivity: 31.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.67
ACD/LogD (pH 5.5): 1.72
ACD/BCF (pH 5.5): 12.02
ACD/KOC (pH 5.5): 206.30
ACD/LogD (pH 7.4): 1.72
ACD/BCF (pH 7.4): 12.02
ACD/KOC (pH 7.4): 206.30
Polar Surface Area: 26 Å2
Polarizability: 12.4±0.5 10-24cm3
Surface Tension: 24.7±3.0 dyne/cm
Molar Volume: 126.5±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) =  1.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  109.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -69.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  24.3  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4216
       log Kow used: 1.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7377 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.63E-004  atm-m3/mole
   Group Method:   1.47E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.657E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.64  (KowWin est)
  Log Kaw used:  -2.176  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.816
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8674
   Biowin2 (Non-Linear Model)     :   0.9958
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0871  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9120  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6850
   Biowin6 (MITI Non-Linear Model):   0.8457
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4624
 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):  3.05E+003 Pa (22.9 mm Hg)
  Log Koa (Koawin est  ): 3.816
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.83E-010 
       Octanol/air (Koa) model:  1.61E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.55E-008 
       Mackay model           :  7.86E-008 
       Octanol/air (Koa) model:  1.29E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.6436 E-12 cm3/molecule-sec
      Half-Life =     0.846 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.152 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): 5.7E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  18.31
      Log Koc:  1.263 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.834E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.198  years  
  Kb Half-Life at pH 7:      11.975  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.560 (BCF = 3.632)
       log Kow used: 1.64 (estimated)

 Volatilization from Water:
    Henry LC:  0.000147 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      5.346  hours
    Half-Life from Model Lake :      147.9  hours   (6.163 days)

 Removal In Wastewater Treatment:
    Total removal:               8.71  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  percent
    Total to Air:                6.81  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.35            18           1000       
   Water     38              360          1000       
   Soil      57.5            720          1000       
   Sediment  0.0982          3.24e+003    0          
     Persistence Time: 265 hr

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