Try beta.chemspider
- 4 of 4 defined stereocentres
(1S,3S,5S,8S)-2-Methylene-3-[(trimethylsilyl)methyl]-6-oxatetracyclo[6.4.0.0~1,5~.0~3,8~]dodecan-7-one
O=C1O[C@@H]4[C@@]32/C(=C)[C@]([C@@]13CCCC2)(C4)C[Si](C)(C)C
InChI=1S/C16H24O2Si/c1-11-14(10-19(2,3)4)9-12-15(11)7-5-6-8-16(14,15)13(17)18-12/h12H,1,5-10H2,2-4H3/t12-,14+,15+,16+/m0/s1
FZBLAVJGHWXANW-LCGIIJARSA-N
CSID:9589610, http://www.chemspider.com/Chemical-Structure.9589610.html (accessed 15:46, Apr 23, 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) = 4.49 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 343.21 (Adapted Stein & Brown method) Melting Pt (deg C): 117.88 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.3E-005 (Modified Grain method) Subcooled liquid VP: 0.000191 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): 2.45 log Kow used: 4.49 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.004193 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.97E-004 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.415E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.49 (KowWin est) Log Kaw used: -1.916 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.406 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2383 Biowin2 (Non-Linear Model) : 0.1185 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0921 (months ) Biowin4 (Primary Survey Model) : 3.2175 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6104 Biowin6 (MITI Non-Linear Model): 0.4467 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9151 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): 0.0255 Pa (0.000191 mm Hg) Log Koa (Koawin est ): 6.406 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000118 Octanol/air (Koa) model: 6.25E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00424 Mackay model : 0.00934 Octanol/air (Koa) model: 5E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 60.5745 E-12 cm3/molecule-sec Half-Life = 0.177 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.119 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec Half-Life = 6.549 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 0.00679 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9878 Log Koc: 3.995 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 = 2.759 (BCF = 573.6) log Kow used: 4.49 (estimated) Volatilization from Water: Henry LC: 0.000297 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.974 hours Half-Life from Model Lake : 193.7 hours (8.07 days) Removal In Wastewater Treatment: Total removal: 58.94 percent Total biodegradation: 0.49 percent Total sludge adsorption: 53.20 percent Total to Air: 5.25 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.175 4.13 1000 Water 7.29 1.44e+003 1000 Soil 85.5 2.88e+003 1000 Sediment 7.03 1.3e+004 0 Persistence Time: 1.59e+003 hr
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