Try beta.chemspider
- 5 of 5 defined stereocentres
(1R,2R,5S,6S,7S)-2-Chloro-5,6-dimethyl-12-methylene-11-oxatricyclo[5.3.2.0~1,6~]dodecan-8-one
O=C1CC[C@]23OC(=C)[C@@H]1[C@]3(C)[C@@H](C)CC[C@H]2Cl
InChI=1S/C14H19ClO2/c1-8-4-5-11(15)14-7-6-10(16)12(9(2)17-14)13(8,14)3/h8,11-12H,2,4-7H2,1,3H3/t8-,11+,12-,13-,14-/m0/s1
YOFGZLBDSWEFIM-DRLPCLEQSA-N
CSID:9819292, http://www.chemspider.com/Chemical-Structure.9819292.html (accessed 03:46, Jul 4, 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) = 3.32 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 322.77 (Adapted Stein & Brown method) Melting Pt (deg C): 104.94 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.55E-005 (Modified Grain method) Subcooled liquid VP: 0.000578 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): 32.23 log Kow used: 3.32 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 141.18 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 : 1.76E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.933E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.32 (KowWin est) Log Kaw used: -4.143 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.463 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1935 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0076 (months ) Biowin4 (Primary Survey Model) : 3.0407 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3392 Biowin6 (MITI Non-Linear Model): 0.0359 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1641 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): 0.0771 Pa (0.000578 mm Hg) Log Koa (Koawin est ): 7.463 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.89E-005 Octanol/air (Koa) model: 7.13E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0014 Mackay model : 0.0031 Octanol/air (Koa) model: 0.00057 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 89.8459 E-12 cm3/molecule-sec Half-Life = 0.119 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.429 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 5.687500 E-17 cm3/molecule-sec Half-Life = 0.201 Days (at 7E11 mol/cm3) Half-Life = 4.836 Hrs Fraction sorbed to airborne particulates (phi): 0.00225 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 213.4 Log Koc: 2.329 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 = 1.860 (BCF = 72.43) log Kow used: 3.32 (estimated) Volatilization from Water: Henry LC: 1.76E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 532.6 hours (22.19 days) Half-Life from Model Lake : 5944 hours (247.7 days) Removal In Wastewater Treatment: Total removal: 9.63 percent Total biodegradation: 0.15 percent Total sludge adsorption: 9.38 percent Total to Air: 0.09 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.055 1.8 1000 Water 14.9 1.44e+003 1000 Soil 84.2 2.88e+003 1000 Sediment 0.818 1.3e+004 0 Persistence Time: 1.56e+003 hr
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