Try beta.chemspider
3,6-Dimethyl-5,6-dihydro-1-benzofuran-2(4H)-one
CC1CCC2=C(C(=O)OC2=C1)C
InChI=1S/C10H12O2/c1-6-3-4-8-7(2)10(11)12-9(8)5-6/h5-6H,3-4H2,1-2H3
ZRTWVYJNKXXDDT-UHFFFAOYSA-N
CSID:2286344, http://www.chemspider.com/Chemical-Structure.2286344.html (accessed 15:21, Jun 1, 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) = 1.85 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 290.36 (Adapted Stein & Brown method) Melting Pt (deg C): 51.59 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00185 (Modified Grain method) Subcooled liquid VP: 0.00325 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): 1718 log Kow used: 1.85 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 561.32 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Methacrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.20E-004 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.327E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.85 (KowWin est) Log Kaw used: -1.425 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 3.275 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8436 Biowin2 (Non-Linear Model) : 0.9915 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9765 (weeks ) Biowin4 (Primary Survey Model) : 3.8398 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6263 Biowin6 (MITI Non-Linear Model): 0.6553 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5747 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): 0.433 Pa (0.00325 mm Hg) Log Koa (Koawin est ): 3.275 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.92E-006 Octanol/air (Koa) model: 4.62E-010 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00025 Mackay model : 0.000554 Octanol/air (Koa) model: 3.7E-008 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 105.0014 E-12 cm3/molecule-sec Half-Life = 0.102 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.222 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 222.446243 E-17 cm3/molecule-sec Half-Life = 0.005 Days (at 7E11 mol/cm3) Half-Life = 7.419 Min Fraction sorbed to airborne particulates (phi): 0.000402 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 216.6 Log Koc: 2.336 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 = 0.726 (BCF = 5.315) log Kow used: 1.85 (estimated) Volatilization from Water: Henry LC: 0.00092 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.123 hours Half-Life from Model Lake : 130.6 hours (5.442 days) Removal In Wastewater Treatment: Total removal: 29.36 percent Total biodegradation: 0.07 percent Total sludge adsorption: 1.58 percent Total to Air: 27.71 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.089 0.118 1000 Water 51.6 360 1000 Soil 48.2 720 1000 Sediment 0.157 3.24e+003 0 Persistence Time: 138 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight