Try beta.chemspider
- 6 of 6 defined stereocentres
N-[(4S,4aS,5S,6R,8aR)-5-Hydroxy-6-{(2S)-1-[(2-methoxyethyl)amino]-1-oxo-2-propanyl}-4,8a-dimethyl-4,4a,5,6,7,8,8a,9-octahydronaphtho[2,3-d][1,3]thiazol-2-yl]-3,3-dimethylbutanamide
C[C@@H]1c2c(sc(n2)NC(=O)CC(C)(C)C)C[C@@]3([C@H]1[C@H]([C@H](CC3)[C@H](C)C(=O)NCCOC)O)C
InChI=1S/C25H41N3O4S/c1-14(22(31)26-10-11-32-7)16-8-9-25(6)12-17-20(15(2)19(25)21(16)30)28-23(33-17)27-18(29)13-24(3,4)5/h14-16,19,21,30H,8-13H2,1-7H3,(H,26,31)(H,27,28,29)/t14-,15-,16+,19+,21-,25+/m0/s1
KRQGRURWDVKPOQ-MAGINBCTSA-N
CSID:10041027, http://www.chemspider.com/Chemical-Structure.10041027.html (accessed 11:34, 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) = 3.26 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 666.49 (Adapted Stein & Brown method) Melting Pt (deg C): 290.37 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.27E-018 (Modified Grain method) Subcooled liquid VP: 1.13E-015 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): 1.599 log Kow used: 3.26 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 152.08 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.54E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.013E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.26 (KowWin est) Log Kaw used: -16.984 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.244 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3830 Biowin2 (Non-Linear Model) : 0.0151 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7578 (months ) Biowin4 (Primary Survey Model) : 3.3794 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0456 Biowin6 (MITI Non-Linear Model): 0.0018 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.9397 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): 1.51E-013 Pa (1.13E-015 mm Hg) Log Koa (Koawin est ): 20.244 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.99E+007 Octanol/air (Koa) model: 4.31E+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 = 135.7888 E-12 cm3/molecule-sec Half-Life = 0.079 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.945 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 : 8289 Log Koc: 3.919 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 = 1.807 (BCF = 64.17) log Kow used: 3.26 (estimated) Volatilization from Water: Henry LC: 2.54E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.048E+015 hours (2.104E+014 days) Half-Life from Model Lake : 5.507E+016 hours (2.295E+015 days) Removal In Wastewater Treatment: Total removal: 8.62 percent Total biodegradation: 0.15 percent Total sludge adsorption: 8.47 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 0.00198 1.25 1000 Water 10 1.44e+003 1000 Soil 89.5 2.88e+003 1000 Sediment 0.473 1.3e+004 0 Persistence Time: 2.66e+003 hr
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