Try beta.chemspider
- 5 of 5 defined stereocentres
N-[(4S,4aR,7R,8R,8aS)-7-Hydroxy-8-(hydroxymethyl)-4-{2-[(2-methoxyethyl)amino]-2-oxoethyl}-4a,8-dimethyl-4,4a,5,6,7,8,8a,9-octahydronaphtho[2,3-d][1,3]thiazol-2-yl]-2,2-dimethylpropanamide
C[C@@]12CC[C@H]([C@@]([C@H]1Cc3c(nc(s3)NC(=O)C(C)(C)C)[C@H]2CC(=O)NCCOC)(C)CO)O
InChI=1S/C24H39N3O5S/c1-22(2,3)20(31)27-21-26-19-14(11-18(30)25-9-10-32-6)23(4)8-7-17(29)24(5,13-28)16(23)12-15(19)33-21/h14,16-17,28-29H,7-13H2,1-6H3,(H,25,30)(H,26,27,31)/t14-,16+,17-,23+,24+/m1/s1
HSSKWUOWYAJLPU-MDFKHGOCSA-N
CSID:10057343, http://www.chemspider.com/Chemical-Structure.10057343.html (accessed 14:15, May 17, 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) = 1.74 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 699.21 (Adapted Stein & Brown method) Melting Pt (deg C): 305.66 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.32E-020 (Modified Grain method) Subcooled liquid VP: 1.82E-017 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): 30.48 log Kow used: 1.74 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 11195 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.01E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.745E-022 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.74 (KowWin est) Log Kaw used: -18.543 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.283 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3569 Biowin2 (Non-Linear Model) : 0.0081 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7013 (recalcitrant) Biowin4 (Primary Survey Model) : 3.3525 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3557 Biowin6 (MITI Non-Linear Model): 0.0127 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.9092 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): 2.43E-015 Pa (1.82E-017 mm Hg) Log Koa (Koawin est ): 20.283 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.24E+009 Octanol/air (Koa) model: 4.71E+007 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 = 134.1923 E-12 cm3/molecule-sec Half-Life = 0.080 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.956 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec Half-Life = 0.155 Days (at 7E11 mol/cm3) Half-Life = 3.720 Hrs 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 : 251.8 Log Koc: 2.401 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 = 0.642 (BCF = 4.384) log Kow used: 1.74 (estimated) Volatilization from Water: Henry LC: 7.01E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.833E+017 hours (7.638E+015 days) Half-Life from Model Lake : 2E+018 hours (8.332E+016 days) Removal In Wastewater Treatment: Total removal: 2.07 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.97 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 0.00404 1.26 1000 Water 31.3 4.32e+003 1000 Soil 68.6 8.64e+003 1000 Sediment 0.0971 3.89e+004 0 Persistence Time: 2.27e+003 hr
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