Try beta.chemspider
- 2 of 2 defined stereocentres
(1S,6R)-6-Methyl-2-oxa-9-azatricyclo[7.4.3.0~4,13~]hexadec-4(13)-ene-3,8-dione
C[C@@H]1CC2=C3CCCN(CCC[C@@H]3OC2=O)C(=O)C1
InChI=1S/C15H21NO3/c1-10-8-12-11-4-2-6-16(14(17)9-10)7-3-5-13(11)19-15(12)18/h10,13H,2-9H2,1H3/t10-,13+/m1/s1
JNUJNSFROLCMND-MFKMUULPSA-N
CSID:552387, http://www.chemspider.com/Chemical-Structure.552387.html (accessed 09:59, Apr 24, 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) = 1.15 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 433.11 (Adapted Stein & Brown method) Melting Pt (deg C): 162.11 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.02E-008 (Modified Grain method) Subcooled liquid VP: 1.29E-006 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): 2089 log Kow used: 1.15 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1633 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.21E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.327E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.15 (KowWin est) Log Kaw used: -8.424 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.574 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0065 Biowin2 (Non-Linear Model) : 0.9976 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7032 (weeks-months) Biowin4 (Primary Survey Model) : 3.9022 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5822 Biowin6 (MITI Non-Linear Model): 0.4770 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5207 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): 0.000172 Pa (1.29E-006 mm Hg) Log Koa (Koawin est ): 9.574 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0174 Octanol/air (Koa) model: 0.00092 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.387 Mackay model : 0.583 Octanol/air (Koa) model: 0.0686 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 73.2357 E-12 cm3/molecule-sec Half-Life = 0.146 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.753 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 48.059372 E-17 cm3/molecule-sec Half-Life = 0.024 Days (at 7E11 mol/cm3) Half-Life = 34.337 Min Fraction sorbed to airborne particulates (phi): 0.485 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1315 Log Koc: 3.119 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 = 0.183 (BCF = 1.524) log Kow used: 1.15 (estimated) Volatilization from Water: Henry LC: 9.21E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.032E+007 hours (4.298E+005 days) Half-Life from Model Lake : 1.125E+008 hours (4.689E+006 days) Removal In Wastewater Treatment: Total removal: 1.90 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.81 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 0.00196 0.492 1000 Water 39.2 900 1000 Soil 60.7 1.8e+003 1000 Sediment 0.0858 8.1e+003 0 Persistence Time: 1.05e+003 hr
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