Try beta.chemspider
2-Methoxy-4a-methyl-4-oxo-1,4,4a,5,8,8a-hexahydro-1-naphthalenyl (7,7-dimethyl-2-oxobicyclo[2.2.1]hept-1-yl)methanesulfonate
CC1(C2CCC1(C(=O)C2)CS(=O)(=O)OC3C4CC=CCC4(C(=O)C=C3OC)C)C
InChI=1S/C22H30O6S/c1-20(2)14-8-10-22(20,18(24)11-14)13-29(25,26)28-19-15-7-5-6-9-21(15,3)17(23)12-16(19)27-4/h5-6,12,14-15,19H,7-11,13H2,1-4H3
JCPAETBFOQLXNO-UHFFFAOYSA-N
CSID:311554, http://www.chemspider.com/Chemical-Structure.311554.html (accessed 00:15, Jul 6, 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) = 2.74 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 519.57 (Adapted Stein & Brown method) Melting Pt (deg C): 221.74 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.88E-011 (Modified Grain method) Subcooled liquid VP: 8.75E-009 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): 10.14 log Kow used: 2.74 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 21.826 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Vinyl/Allyl Ketones Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.85E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.772E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.74 (KowWin est) Log Kaw used: -11.121 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.861 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.3391 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5754 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7236 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1005 Biowin6 (MITI Non-Linear Model): 0.0040 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.2022 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): 1.17E-006 Pa (8.75E-009 mm Hg) Log Koa (Koawin est ): 13.861 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.57 Octanol/air (Koa) model: 17.8 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.989 Mackay model : 0.995 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 190.3303 E-12 cm3/molecule-sec Half-Life = 0.056 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.674 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 25.687500 E-17 cm3/molecule-sec Half-Life = 0.045 Days (at 7E11 mol/cm3) Half-Life = 1.071 Hrs Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1331 Log Koc: 3.124 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 = 1.409 (BCF = 25.67) log Kow used: 2.74 (estimated) Volatilization from Water: Henry LC: 1.85E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.505E+009 hours (2.711E+008 days) Half-Life from Model Lake : 7.097E+010 hours (2.957E+009 days) Removal In Wastewater Treatment: Total removal: 4.00 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.89 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 6.65e-005 0.597 1000 Water 9.08 4.32e+003 1000 Soil 90.8 8.64e+003 1000 Sediment 0.136 3.89e+004 0 Persistence Time: 5.59e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight