Try beta.chemspider
- 4 of 4 defined stereocentres
(1S,6S,9R,10R)-9-Hydroxy-6,10-dimethyl-2-methylene-10-(4-methyl-3-oxopentyl)-12-oxatricyclo[7.2.1.0~1,6~]dodecan-5-one
CC(C)C(=O)CC[C@@]1(C[C@]23C(=C)CCC(=O)[C@]2(CC[C@]1(O3)O)C)C
InChI=1S/C20H30O4/c1-13(2)15(21)8-9-17(4)12-19-14(3)6-7-16(22)18(19,5)10-11-20(17,23)24-19/h13,23H,3,6-12H2,1-2,4-5H3/t17-,18-,19+,20-/m1/s1
YVKRLTSYDRVPGM-YSTOQKLRSA-N
CSID:10190164, http://www.chemspider.com/Chemical-Structure.10190164.html (accessed 21:28, Jul 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) = 2.43 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 410.21 (Adapted Stein & Brown method) Melting Pt (deg C): 170.66 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.89E-009 (Modified Grain method) Subcooled liquid VP: 9.27E-008 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): 210 log Kow used: 2.43 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 392.41 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.15E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.056E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.43 (KowWin est) Log Kaw used: -12.534 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.964 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.4811 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5579 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6973 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3854 Biowin6 (MITI Non-Linear Model): 0.1304 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.7211 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): 1.24E-005 Pa (9.27E-008 mm Hg) Log Koa (Koawin est ): 14.964 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.243 Octanol/air (Koa) model: 226 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.898 Mackay model : 0.951 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 75.6743 E-12 cm3/molecule-sec Half-Life = 0.141 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.696 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec Half-Life = 1.007 Days (at 7E11 mol/cm3) Half-Life = 24.179 Hrs Fraction sorbed to airborne particulates (phi): 0.924 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 15.55 Log Koc: 1.192 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 = 1.169 (BCF = 14.77) log Kow used: 2.43 (estimated) Volatilization from Water: Henry LC: 7.15E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.498E+011 hours (6.24E+009 days) Half-Life from Model Lake : 1.634E+012 hours (6.807E+010 days) Removal In Wastewater Treatment: Total removal: 2.91 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.81 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 2.7e-007 2.97 1000 Water 13.4 4.32e+003 1000 Soil 86.5 8.64e+003 1000 Sediment 0.106 3.89e+004 0 Persistence Time: 4.44e+003 hr
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