Try beta.chemspider
8a-Hydroxy-3,3,6,6,8,8-hexamethyl-8,8a-dihydro-1,2-benzodioxine-5,7(3H,6H)-dione
CC1(C=C2C(=O)C(C(=O)C(C2(OO1)O)(C)C)(C)C)C
InChI=1S/C14H20O5/c1-11(2)7-8-9(15)12(3,4)10(16)13(5,6)14(8,17)19-18-11/h7,17H,1-6H3
UBYZFUSXTLJWFM-UHFFFAOYSA-N
CSID:9382964, http://www.chemspider.com/Chemical-Structure.9382964.html (accessed 00:47, May 10, 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) = 2.23 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 371.53 (Adapted Stein & Brown method) Melting Pt (deg C): 152.02 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.35E-008 (Modified Grain method) Subcooled liquid VP: 1.25E-006 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 752.3 log Kow used: 2.23 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1012.9 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Peroxy Acids Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.75E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.980E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.23 (KowWin est) Log Kaw used: -11.814 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.044 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1023 Biowin2 (Non-Linear Model) : 0.0002 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7128 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8024 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4285 Biowin6 (MITI Non-Linear Model): 0.1404 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8356 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.000167 Pa (1.25E-006 mm Hg) Log Koa (Koawin est ): 14.044 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.018 Octanol/air (Koa) model: 27.2 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.394 Mackay model : 0.59 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 80.8062 E-12 cm3/molecule-sec Half-Life = 0.132 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.588 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): 0.492 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 11.34 Log Koc: 1.055 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 = 1.018 (BCF = 10.41) log Kow used: 2.23 (estimated) Volatilization from Water: Henry LC: 3.75E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.557E+010 hours (1.066E+009 days) Half-Life from Model Lake : 2.79E+011 hours (1.162E+010 days) Removal In Wastewater Treatment: Total removal: 2.52 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.42 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 2.46e-007 3.11 1000 Water 17.5 4.32e+003 1000 Soil 82.4 8.64e+003 1000 Sediment 0.0981 3.89e+004 0 Persistence Time: 3.71e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight