Try beta.chemspider
2,3-Dimethyl-2-butenoic acid
CC(=C(C)C(=O)O)C
InChI=1S/C6H10O2/c1-4(2)5(3)6(7)8/h1-3H3,(H,7,8)
UAXOELSVPTZZQG-UHFFFAOYSA-N
CSID:466257, http://www.chemspider.com/Chemical-Structure.466257.html (accessed 12:18, Jul 6, 2024)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 1.95 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 203.08 (Adapted Stein & Brown method) Melting Pt (deg C): 8.37 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.309 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 5667 log Kow used: 1.95 (estimated) no-melting pt equation used Water Sol (Exper. database match) = 4.9e+004 mg/L (19 deg C) Exper. Ref: BEILSTEIN Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 11976 mg/L Wat Sol (Exper. database match) = 49000.00 Exper. Ref: BEILSTEIN ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.11E-006 atm-m3/mole Group Method: 1.07E-006 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 8.190E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.95 (KowWin est) Log Kaw used: -4.343 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.293 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7659 Biowin2 (Non-Linear Model) : 0.8840 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.3115 (days-weeks ) Biowin4 (Primary Survey Model) : 4.0686 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5550 Biowin6 (MITI Non-Linear Model): 0.6043 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7841 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): 37.9 Pa (0.284 mm Hg) Log Koa (Koawin est ): 6.293 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.92E-008 Octanol/air (Koa) model: 4.82E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 2.86E-006 Mackay model : 6.34E-006 Octanol/air (Koa) model: 3.86E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 39.4280 E-12 cm3/molecule-sec Half-Life = 0.271 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.255 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 48.059372 E-17 cm3/molecule-sec Half-Life = 0.024 Days (at 7E11 mol/cm3) Half-Life = 34.337 Min Fraction sorbed to airborne particulates (phi): 4.6E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.778 Log Koc: 0.762 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: 1.95 (estimated) Volatilization from Water: Henry LC: 1.07E-006 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 585.7 hours (24.4 days) Half-Life from Model Lake : 6479 hours (270 days) Removal In Wastewater Treatment: Total removal: 2.26 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.11 percent Total to Air: 0.06 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.099 0.526 1000 Water 32.9 208 1000 Soil 66.9 416 1000 Sediment 0.1 1.87e+003 0 Persistence Time: 260 hr
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