Try beta.chemspider
4-Methyl-2-methylenepentanoic acid
CC(C)CC(=C)C(=O)O
InChI=1S/C7H12O2/c1-5(2)4-6(3)7(8)9/h5H,3-4H2,1-2H3,(H,8,9)
XQIHFGYUMFFCFG-UHFFFAOYSA-N
CSID:147532, http://www.chemspider.com/Chemical-Structure.147532.html (accessed 13:25, Apr 24, 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) = 2.39 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 208.72 (Adapted Stein & Brown method) Melting Pt (deg C): 16.79 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.233 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 2118 log Kow used: 2.39 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1862.5 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: 3.01E-006 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.855E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.39 (KowWin est) Log Kaw used: -4.363 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.753 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7592 Biowin2 (Non-Linear Model) : 0.8620 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.2805 (days-weeks ) Biowin4 (Primary Survey Model) : 4.0484 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5239 Biowin6 (MITI Non-Linear Model): 0.5952 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5768 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): 28.5 Pa (0.214 mm Hg) Log Koa (Koawin est ): 6.753 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.05E-007 Octanol/air (Koa) model: 1.39E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 3.8E-006 Mackay model : 8.41E-006 Octanol/air (Koa) model: 0.000111 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 22.3796 E-12 cm3/molecule-sec Half-Life = 0.478 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.735 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): 6.1E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 10.44 Log Koc: 1.019 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: 2.39 (estimated) Volatilization from Water: Henry LC: 3.01E-006 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 221.4 hours (9.224 days) Half-Life from Model Lake : 2510 hours (104.6 days) Removal In Wastewater Treatment: Total removal: 2.98 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.72 percent Total to Air: 0.17 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.24 7.78 1000 Water 29.6 208 1000 Soil 69.1 416 1000 Sediment 0.15 1.87e+003 0 Persistence Time: 273 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight