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Isopropyl methacrylate C7H12O2 structure – Flashcards

Flashcard maker : Sam Arent

Molecular Formula	C₇H₁₂O₂
Average mass	128.169 Da
Density	0.9±0.1 g/cm³
Boiling Point	125.0±0.0 °C at 760 mmHg
Flash Point	31.0±7.0 °C
Molar Refractivity	35.8±0.3 cm³
Polarizability	14.2±0.5 10^-24cm³
Surface Tension	24.6±3.0 dyne/cm
Molar Volume	142.8±3.0 cm³

Experimental data
Predicted – ACD/Labs
Predicted – EPISuite
Predicted – ChemAxon

Gas Chromatography

Retention Index (Kovats):

787 (estimated with error: 47) NIST Spectra mainlib_290873, replib_149442, replib_76080

806 (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: 4655349; 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

811 (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: 4655349; 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

807 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 12 ft; Column type: Packed; Start T: 150 C; CAS no: 4655349; 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

1039 (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: 4655349; 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

1043 (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: 4655349; 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

Density:	0.9±0.1 g/cm³
Boiling Point:	125.0±0.0 °C at 760 mmHg
Vapour Pressure:	12.4±0.2 mmHg at 25°C
Enthalpy of Vaporization:	36.3±3.0 kJ/mol
Flash Point:	31.0±7.0 °C
Index of Refraction:	1.415
Molar Refractivity:	35.8±0.3 cm³
#H bond acceptors:	2
#H bond donors:	0
#Freely Rotating Bonds:	3
#Rule of 5 Violations:	0

ACD/LogP:	2.22
ACD/LogD (pH 5.5):	2.18
ACD/BCF (pH 5.5):	26.83
ACD/KOC (pH 5.5):	366.64
ACD/LogD (pH 7.4):	2.18
ACD/BCF (pH 7.4):	26.83
ACD/KOC (pH 7.4):	366.64
Polar Surface Area:	26 Å²
Polarizability:	14.2±0.5 10^-24cm³
Surface Tension:	24.6±3.0 dyne/cm
Molar Volume:	142.8±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) = 2.18
 Log Kow (Exper. database match) = 2.25
 Exper. Ref: Hansch,C & Leo,A (1985)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 126.93 (Adapted Stein & Brown method)
 Melting Pt (deg C): -66.22 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 12.5 (Mean VP of Antoine & Grain methods)
 BP (exp database): 125 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 1120
 log Kow used: 2.25 (expkow database)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 3953.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.55E-004 atm-m3/mole
 Group Method: 9.30E-004 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.882E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.25 (exp database)
 Log Kaw used: -1.982 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 4.232
 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) : 0.6375
 Biowin6 (MITI Non-Linear Model): 0.7837
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.4563
 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): 1.55E+003 Pa (11.6 mm Hg)
 Log Koa (Koawin est ): 4.232
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.94E-009 
 Octanol/air (Koa) model: 4.19E-009 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 7.01E-008 
 Mackay model : 1.55E-007 
 Octanol/air (Koa) model: 3.35E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 21.5646 E-12 cm3/molecule-sec
 Half-Life = 0.496 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 5.952 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec
 Half-Life = 1.007 Days (at 7E11 mol/cm3)
 Half-Life = 24.179 Hrs
 Fraction sorbed to airborne particulates (phi): 1.13E-007 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 28.9
 Log Koc: 1.461 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 2.415E-003 L/mol-sec
 Kb Half-Life at pH 8: 9.093 years 
 Kb Half-Life at pH 7: 90.927 years 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 1.033 (BCF = 10.78)
 log Kow used: 2.25 (expkow database)

 Volatilization from Water:
 Henry LC: 0.00093 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 1.868 hours
 Half-Life from Model Lake : 115.3 hours (4.804 days)

 Removal In Wastewater Treatment:
 Total removal: 29.81 percent
 Total biodegradation: 0.08 percent
 Total sludge adsorption: 1.95 percent
 Total to Air: 27.78 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 3.69 7.98 1000 
 Water 37.1 360 1000 
 Soil 59.1 720 1000 
 Sediment 0.178 3.24e+003 0 
 Persistence Time: 191 hr

Click to predict properties on the Chemicalize site

Isopropyl methacrylate C7H12O2 structure – Flashcards

Retention Index (Kovats):

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