Try beta.chemspider
3-[(2,5-Dimethylphenyl)sulfanyl]-2-hydroxy-9-(2-methyl-2-propanyl)-1-oxaspiro[5.5]undec-2-en-4-one
Cc1ccc(c(c1)SC2=C(OC3(CCC(CC3)C(C)(C)C)CC2=O)O)C
InChI=1S/C22H30O3S/c1-14-6-7-15(2)18(12-14)26-19-17(23)13-22(25-20(19)24)10-8-16(9-11-22)21(3,4)5/h6-7,12,16,24H,8-11,13H2,1-5H3
UUDCDNVADPCQSW-UHFFFAOYSA-N
CSID:4443006, http://www.chemspider.com/Chemical-Structure.4443006.html (accessed 14:49, Jun 16, 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) = 5.49 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 495.94 (Adapted Stein & Brown method) Melting Pt (deg C): 210.70 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.65E-012 (Modified Grain method) Subcooled liquid VP: 2.48E-010 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): 0.08999 log Kow used: 5.49 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.030431 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 : 1.52E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.451E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.49 (KowWin est) Log Kaw used: -9.207 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.697 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1289 Biowin2 (Non-Linear Model) : 0.0006 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9264 (months ) Biowin4 (Primary Survey Model) : 2.9609 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2333 Biowin6 (MITI Non-Linear Model): 0.0248 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.1779 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): 3.31E-008 Pa (2.48E-010 mm Hg) Log Koa (Koawin est ): 14.697 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 90.7 Octanol/air (Koa) model: 122 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 186.7726 E-12 cm3/molecule-sec Half-Life = 0.057 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.687 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 10.500000 E-17 cm3/molecule-sec Half-Life = 0.109 Days (at 7E11 mol/cm3) Half-Life = 2.619 Hrs Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 520.1 Log Koc: 2.716 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 = 3.527 (BCF = 3369) log Kow used: 5.49 (estimated) Volatilization from Water: Henry LC: 1.52E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.455E+007 hours (3.106E+006 days) Half-Life from Model Lake : 8.132E+008 hours (3.388E+007 days) Removal In Wastewater Treatment: Total removal: 88.15 percent Total biodegradation: 0.74 percent Total sludge adsorption: 87.41 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 0.0133 0.901 1000 Water 5.37 1.44e+003 1000 Soil 49.5 2.88e+003 1000 Sediment 45.1 1.3e+004 0 Persistence Time: 2.98e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight