Try beta.chemspider
- 5 of 5 defined stereocentres
N-{(4S,4aR,7R,8R,8aS)-7-Hydroxy-8-(hydroxymethyl)-4-[2-(isopropylamino)-2-oxoethyl]-4a,8-dimethyl-4,4a,5,6,7,8,8a,9-octahydronaphtho[2,3-d][1,3]thiazol-2-yl}-3,3-dimethylbutanamide
O=C(NC(C)C)C[C@@H]3c1nc(sc1C[C@@H]2[C@]([C@H](O)CC[C@]23C)(C)CO)NC(=O)CC(C)(C)C
InChI=1S/C25H41N3O4S/c1-14(2)26-19(31)10-15-21-16(33-22(28-21)27-20(32)12-23(3,4)5)11-17-24(15,6)9-8-18(30)25(17,7)13-29/h14-15,17-18,29-30H,8-13H2,1-7H3,(H,26,31)(H,27,28,32)/t15-,17+,18-,24+,25+/m1/s1
FEQKAHORKQMJQQ-RVRKADHMSA-N
CSID:5409638, http://www.chemspider.com/Chemical-Structure.5409638.html (accessed 19:42, Apr 30, 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) = 3.42 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 691.77 (Adapted Stein & Brown method) Melting Pt (deg C): 302.18 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.59E-020 (Modified Grain method) Subcooled liquid VP: 3.24E-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): 1.166 log Kow used: 3.42 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 288.32 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.06E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.402E-020 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.42 (KowWin est) Log Kaw used: -16.363 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.783 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7052 Biowin2 (Non-Linear Model) : 0.2052 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7143 (recalcitrant) Biowin4 (Primary Survey Model) : 3.3651 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2604 Biowin6 (MITI Non-Linear Model): 0.0090 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.9234 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): 4.32E-015 Pa (3.24E-017 mm Hg) Log Koa (Koawin est ): 19.783 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.94E+008 Octanol/air (Koa) model: 1.49E+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 = 121.0128 E-12 cm3/molecule-sec Half-Life = 0.088 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.061 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 : 3753 Log Koc: 3.574 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 = 1.931 (BCF = 85.31) log Kow used: 3.42 (estimated) Volatilization from Water: Henry LC: 1.06E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.21E+015 hours (5.04E+013 days) Half-Life from Model Lake : 1.32E+016 hours (5.499E+014 days) Removal In Wastewater Treatment: Total removal: 11.34 percent Total biodegradation: 0.17 percent Total sludge adsorption: 11.17 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 0.0127 1.35 1000 Water 7.29 4.32e+003 1000 Soil 92.1 8.64e+003 1000 Sediment 0.635 3.89e+004 0 Persistence Time: 4.44e+003 hr
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