Try beta.chemspider
2-[(Cyclopropylmethyl)sulfanyl]-1-[3,3-dimethyl-7-(2-methyl-2-propanyl)-2,3-dihydro-1-benzofuran-5-yl]ethanone
CC1(COC2=C1C=C(C=C2C(C)(C)C)C(=O)CSCC3CC3)C
InChI=1S/C20H28O2S/c1-19(2,3)15-8-14(17(21)11-23-10-13-6-7-13)9-16-18(15)22-12-20(16,4)5/h8-9,13H,6-7,10-12H2,1-5H3
ROVIGEJGXWWFCU-UHFFFAOYSA-N
CSID:8768095, http://www.chemspider.com/Chemical-Structure.8768095.html (accessed 09:00, May 11, 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) = 5.35 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 400.42 (Adapted Stein & Brown method) Melting Pt (deg C): 151.93 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.13E-007 (Modified Grain method) Subcooled liquid VP: 8.12E-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): 0.2146 log Kow used: 5.35 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.3258 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.52E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.420E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.35 (KowWin est) Log Kaw used: -5.410 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.760 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1191 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0090 (months ) Biowin4 (Primary Survey Model) : 3.0292 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1623 Biowin6 (MITI Non-Linear Model): 0.0188 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2950 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): 0.00108 Pa (8.12E-006 mm Hg) Log Koa (Koawin est ): 10.760 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00277 Octanol/air (Koa) model: 0.0141 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.091 Mackay model : 0.181 Octanol/air (Koa) model: 0.531 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 293.9573 E-12 cm3/molecule-sec Half-Life = 0.036 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.198 Min Ozone Reaction: OVERALL Ozone Rate Constant = 1.685000 E-17 cm3/molecule-sec Half-Life = 0.680 Days (at 7E11 mol/cm3) Half-Life = 16.323 Hrs Fraction sorbed to airborne particulates (phi): 0.136 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4114 Log Koc: 3.614 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 = 3.416 (BCF = 2609) log Kow used: 5.35 (estimated) Volatilization from Water: Henry LC: 9.52E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.122E+004 hours (467.3 days) Half-Life from Model Lake : 1.225E+005 hours (5105 days) Removal In Wastewater Treatment: Total removal: 86.07 percent Total biodegradation: 0.73 percent Total sludge adsorption: 85.34 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 0.0142 0.829 1000 Water 6.38 1.44e+003 1000 Soil 52.9 2.88e+003 1000 Sediment 40.7 1.3e+004 0 Persistence Time: 2.69e+003 hr
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