Try beta.chemspider
- 4 of 4 defined stereocentres
(4S,7S,12bR)-7-{[(2S)-2-(Acetylsulfanyl)-3-methylbutanoyl]amino}-6-oxo-1,2,3,4,6,7,8,12b-octahydropyrido[2,1-a][2]benzazepine-4-carboxylic acid
CC(C)[C@@H](C(=O)N[C@H]1Cc2ccccc2[C@H]3CCC[C@H](N3C1=O)C(=O)O)SC(=O)C
InChI=1S/C22H28N2O5S/c1-12(2)19(30-13(3)25)20(26)23-16-11-14-7-4-5-8-15(14)17-9-6-10-18(22(28)29)24(17)21(16)27/h4-5,7-8,12,16-19H,6,9-11H2,1-3H3,(H,23,26)(H,28,29)/t16-,17+,18-,19-/m0/s1
FXKFFTMLFPWYFH-RDGPPVDQSA-N
CSID:7999878, http://www.chemspider.com/Chemical-Structure.7999878.html (accessed 09:13, 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) = 1.66 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 656.47 (Adapted Stein & Brown method) Melting Pt (deg C): 285.69 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.11E-015 (Modified Grain method) Subcooled liquid VP: 2.41E-012 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): 73.31 log Kow used: 1.66 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8254.3 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.78E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.414E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.66 (KowWin est) Log Kaw used: -15.557 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.217 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0893 Biowin2 (Non-Linear Model) : 0.9698 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4247 (weeks-months) Biowin4 (Primary Survey Model) : 3.9516 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1889 Biowin6 (MITI Non-Linear Model): 0.0022 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4349 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): 3.21E-010 Pa (2.41E-012 mm Hg) Log Koa (Koawin est ): 17.217 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.34E+003 Octanol/air (Koa) model: 4.05E+004 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 = 66.5308 E-12 cm3/molecule-sec Half-Life = 0.161 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.929 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 1691 Log Koc: 3.228 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 = 0.500 (BCF = 3.162) log Kow used: 1.66 (estimated) Volatilization from Water: Henry LC: 6.78E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.796E+014 hours (7.483E+012 days) Half-Life from Model Lake : 1.959E+015 hours (8.163E+013 days) Removal In Wastewater Treatment: Total removal: 2.03 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.94 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 5.63e-005 3.86 1000 Water 29.7 900 1000 Soil 70.2 1.8e+003 1000 Sediment 0.0832 8.1e+003 0 Persistence Time: 1.26e+003 hr
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