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3,3-Dimethyl-2-methylenebutanoate
CC(C)(C)C(=C)C([O-])=O
InChI=1S/C7H12O2/c1-5(6(8)9)7(2,3)4/h1H2,2-4H3,(H,8,9)/p-1
QJVYRYDARHKQAF-UHFFFAOYSA-M
CSID:10642738, http://www.chemspider.com/Chemical-Structure.10642738.html (accessed 20:54, May 20, 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) = 2.35 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 200.92 (Adapted Stein & Brown method) Melting Pt (deg C): 23.22 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.345 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 2280 log Kow used: 2.35 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2735.3 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 : 1.06E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.552E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.35 (KowWin est) Log Kaw used: -4.363 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.713 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5753 Biowin2 (Non-Linear Model) : 0.5271 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0684 (weeks ) Biowin4 (Primary Survey Model) : 3.8949 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5932 Biowin6 (MITI Non-Linear Model): 0.6164 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3029 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): 42 Pa (0.315 mm Hg) Log Koa (Koawin est ): 6.713 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.14E-008 Octanol/air (Koa) model: 1.27E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 2.58E-006 Mackay model : 5.71E-006 Octanol/air (Koa) model: 0.000101 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 19.0118 E-12 cm3/molecule-sec Half-Life = 0.563 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.751 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): 4.15E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8.348 Log Koc: 0.922 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: 2.35 (estimated) Volatilization from Water: Henry LC: 1.06E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 626.5 hours (26.1 days) Half-Life from Model Lake : 6929 hours (288.7 days) Removal In Wastewater Treatment: Total removal: 2.79 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.63 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 1.1 12.4 1000 Water 27.9 360 1000 Soil 70.8 720 1000 Sediment 0.155 3.24e+003 0 Persistence Time: 449 hr
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