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- Double-bond stereo
- 4 of 4 defined stereocentres
(2S,3S,5Z,8S)-8-[(1R)-1-Bromopropyl]-3-chloro-2-[(2Z)-2-penten-4-yn-1-yl]-3,4,7,8-tetrahydro-2H-oxocine
Br[C@H](CC)[C@@H]1C/C=C\C[C@H](Cl)[C@H](C/C=C\C#C)O1
InChI=1S/C15H20BrClO/c1-3-5-6-11-15-13(17)9-7-8-10-14(18-15)12(16)4-2/h1,5-8,12-15H,4,9-11H2,2H3/b6-5-,8-7-/t12-,13+,14+,15+/m1/s1
BWALZYVILRSXNY-FBMKLUCASA-N
CSID:10477064, http://www.chemspider.com/Chemical-Structure.10477064.html (accessed 18:56, 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) = 5.44 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 356.24 (Adapted Stein & Brown method) Melting Pt (deg C): 107.90 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.44E-005 (Modified Grain method) Subcooled liquid VP: 9.38E-005 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): 0.1801 log Kow used: 5.44 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.98441 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.14E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.489E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.44 (KowWin est) Log Kaw used: -2.535 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.975 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0847 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3133 (weeks-months) Biowin4 (Primary Survey Model) : 3.2942 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0252 Biowin6 (MITI Non-Linear Model): 0.0006 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3140 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): 0.0125 Pa (9.38E-005 mm Hg) Log Koa (Koawin est ): 7.975 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00024 Octanol/air (Koa) model: 2.32E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00859 Mackay model : 0.0188 Octanol/air (Koa) model: 0.00185 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 142.7946 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 152.6746 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.899 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.841 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 20.571751 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 21.140501 E-17 cm3/molecule-sec [Trans-] Half-Life = 1.337 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1.301 Hrs (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.0137 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9488 Log Koc: 3.977 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 = 3.489 (BCF = 3086) log Kow used: 5.44 (estimated) Volatilization from Water: Henry LC: 7.14E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 16.79 hours Half-Life from Model Lake : 335.9 hours (14 days) Removal In Wastewater Treatment: Total removal: 87.55 percent Total biodegradation: 0.74 percent Total sludge adsorption: 86.54 percent Total to Air: 0.26 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0258 0.767 1000 Water 7.1 900 1000 Soil 52.5 1.8e+003 1000 Sediment 40.4 8.1e+003 0 Persistence Time: 1.65e+003 hr
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