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Home Page Flashcards 2-methylbut-2-enoic acid C5H8O2 structure - Flashcards

2-methylbut-2-enoic acid C5H8O2 structure – Flashcards

Flashcard maker : Candace Young

Molecular Formula C5H8O2
Average mass 100.116 Da
Density 1.0±0.1 g/cm3
Boiling Point 198.5±0.0 °C at 760 mmHg
Flash Point 95.9±9.6 °C
Molar Refractivity 26.7±0.3 cm3
Polarizability 10.6±0.5 10-24cm3
Surface Tension 32.3±3.0 dyne/cm
Molar Volume 99.1±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Gas Chromatography

    • Retention Index (Normal Alkane):

      934 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 40 C; End T: 280 C; End time: 5 min; Start time: 5 min; CAS no: 13201462; Active phase: RSL-200; Carrier gas: H2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Ngassoum, M.B.; Jirovetz, L.; Buchbauer, G., SPME/GC/MS analysis of headspace aroma compounds of the Cameroonian fruit Tetrapleura tetraptera (Thonn.) Taub., Eur. Food Res. Technol., 213, 2001, 18-21.) NIST Spectra nist ri
      1851 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 230 C; End time: 15 min; Start time: 2 min; CAS no: 13201462; Active phase: CP Wax 52 CB; Carrier gas: Helium; Phase thickness: 0.50 um; Data type: Normal alkane RI; Authors: Birtic, S.; Ginies, C.; Causse, M.; Renard, C.M.G.C.; Page, D., Changes in volatiles and glycosides during fruit maturartion of two contrasted tomato (Solanum lycopersicum) lines, J. Agric. Food Chem., 57(2), 2009, 591-598.) NIST Spectra nist ri
      1808 (Program type: Complex; Column… (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Description: 60C(10min)=> 4C/min => 220C(10min) => 1C/min =>240C; CAS no: 13201462; Active phase: HP-Innowax FSC; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Viljoen, A.M.; Subramoney, S.; van Vuuren, S.F.; Baser, K.H.C.; Demirci, B., The composition, geographical variation and antimicrobial activity of Lippia javanica (Verbenaceae) leaf essential oils, J. Ethnopharmacol., 96, 2005, 271-277.) NIST Spectra nist ri
      1835 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 15 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 45 C; End T: 210 C; End time: 5 min; Start time: 5 min; CAS no: 13201462; Active phase: HP-Innowax; Phase thickness: 1 um; Data type: Normal alkane RI; Authors: Wijaya, C.H.; Ulrich, D.; Lestari, R.; Schippel, K.; Ebert, G., Identification of potent odorants in different cultivars of snake fruit [Salacca zalacca (Gaert.) Voss] using gas chromatography-olfactometry, J. Agric. Food Chem., 53, 2005, 1637-1641.) NIST Spectra nist ri

    • Retention Index (Linear):

      921 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 5 0C (0.5 min) -> (1 min) 60 0C (5 min) ^ 4 0C/min -> 250 0C; CAS no: 13201462; Active phase: DB-5; Carrier gas: He; Phase thickness: 1.0 um; Data type: Linear RI; Authors: Beal, A.D.; Mottram, D.S., Compounds contributing to the characteristic aroma of malted barley, J. Agric. Food Chem., 42(12), 1994, 2880-2884.) NIST Spectra nist ri

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

Density: 1.0±0.1 g/cm3
Boiling Point: 198.5±0.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.7 mmHg at 25°C
Enthalpy of Vaporization: 47.9±6.0 kJ/mol
Flash Point: 95.9±9.6 °C
Index of Refraction: 1.451
Molar Refractivity: 26.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.35
ACD/LogD (pH 5.5): 0.73
ACD/BCF (pH 5.5): 1.52
ACD/KOC (pH 5.5): 31.92
ACD/LogD (pH 7.4): -1.03
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 37 Å2
Polarizability: 10.6±0.5 10-24cm3
Surface Tension: 32.3±3.0 dyne/cm
Molar Volume: 99.1±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) = 1.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 188.47 (Adapted Stein & Brown method)
 Melting Pt (deg C): 5.45 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.448 (Modified Grain method)
 MP (exp database): 45.5 deg C
 BP (exp database): 185 deg C
 VP (exp database): 1.33E-01 mm Hg at 25 deg C
 Subcooled liquid VP: 0.212 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 1.845e+004
 log Kow used: 1.40 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 22010 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 7.09E-007 atm-m3/mole
 Group Method: 7.22E-007 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 3.199E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.40 (KowWin est)
 Log Kaw used: -4.538 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 5.938
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.7726
 Biowin2 (Non-Linear Model) : 0.9029
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.3425 (days-weeks )
 Biowin4 (Primary Survey Model) : 4.0889 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.6025
 Biowin6 (MITI Non-Linear Model): 0.6979
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.7902
 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): 28.3 Pa (0.212 mm Hg)
 Log Koa (Koawin est ): 5.938
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.06E-007 
 Octanol/air (Koa) model: 2.13E-007 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 3.83E-006 
 Mackay model : 8.49E-006 
 Octanol/air (Koa) model: 1.7E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 31.2070 E-12 cm3/molecule-sec
 Half-Life = 0.343 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 4.113 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec
 Half-Life = 0.155 Days (at 7E11 mol/cm3)
 Half-Life = 3.720 Hrs
 Fraction sorbed to airborne particulates (phi): 6.16E-006 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 3.661
 Log Koc: 0.564 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 0.500 (BCF = 3.162)
 log Kow used: 1.40 (estimated)

 Volatilization from Water:
 Henry LC: 7.22E-007 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 812.4 hours (33.85 days)
 Half-Life from Model Lake : 8947 hours (372.8 days)

 Removal In Wastewater Treatment:
 Total removal: 1.99 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.85 percent
 Total to Air: 0.04 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.494 2.56 1000 
 Water 37.7 208 1000 
 Soil 61.7 416 1000 
 Sediment 0.0798 1.87e+003 0 
 Persistence Time: 247 hr

Click to predict properties on the Chemicalize site

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