Try beta.chemspider
- 3 of 3 defined stereocentres
(1R,14S,19S)-11-Hydroxy-15-thia-4,9,13-triazaheptacyclo[12.6.1.1~3,7~.0~1,16~.0~2,12~.0~4,19~.0~10,22~]docosa-2,7,10(22),11,16-pentaen-18-one
O=C5\C=C7\S[C@@H]4Nc3c(O)c2ncc1CCN6c(c12)c3[C@]7(C4)C[C@@H]56
InChI=1S/C18H15N3O2S/c22-9-3-10-18-4-8(9)21-2-1-7-6-19-14-12(7)16(21)13(18)15(17(14)23)20-11(5-18)24-10/h3,6,8,11,19-20,23H,1-2,4-5H2/t8-,11-,18-/m0/s1
NHSYJZBRLTYRHL-XYVASLDOSA-N
CSID:8263980, http://www.chemspider.com/Chemical-Structure.8263980.html (accessed 13:56, May 11, 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) = 2.87 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 537.62 (Adapted Stein & Brown method) Melting Pt (deg C): 230.17 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.03E-012 (Modified Grain method) Subcooled liquid VP: 3.26E-010 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): 2.01 log Kow used: 2.87 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7.3786 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.28E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.484E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.87 (KowWin est) Log Kaw used: -15.757 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.627 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1413 Biowin2 (Non-Linear Model) : 0.0014 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8107 (months ) Biowin4 (Primary Survey Model) : 2.7601 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2418 Biowin6 (MITI Non-Linear Model): 0.0008 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7339 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): 4.35E-008 Pa (3.26E-010 mm Hg) Log Koa (Koawin est ): 18.627 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 69 Octanol/air (Koa) model: 1.04E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 424.6921 E-12 cm3/molecule-sec Half-Life = 0.025 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 18.133 Min Ozone Reaction: OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec Half-Life = 6.549 Days (at 7E11 mol/cm3) Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.618E+005 Log Koc: 5.209 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 = 1.513 (BCF = 32.61) log Kow used: 2.87 (estimated) Volatilization from Water: Henry LC: 4.28E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.513E+014 hours (1.047E+013 days) Half-Life from Model Lake : 2.741E+015 hours (1.142E+014 days) Removal In Wastewater Treatment: Total removal: 4.73 percent Total biodegradation: 0.12 percent Total sludge adsorption: 4.61 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 9.25e-008 0.602 1000 Water 11.4 1.44e+003 1000 Soil 88.4 2.88e+003 1000 Sediment 0.212 1.3e+004 0 Persistence Time: 2.62e+003 hr
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