Try beta.chemspider
- 2 of 3 defined stereocentres
(3R)-2,2-Dimethyl-N-{(2S)-4-methyl-1-oxo-1-[(2-phenylethyl)amino]-2-pentanyl}-5-oxo-2,3,5,9b-tetrahydro[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CC(C)C[C@@H](C(=O)NCCc1ccccc1)NC(=O)[C@@H]2C(SC3N2C(=O)c4c3cccc4)(C)C
InChI=1S/C27H33N3O3S/c1-17(2)16-21(23(31)28-15-14-18-10-6-5-7-11-18)29-24(32)22-27(3,4)34-26-20-13-9-8-12-19(20)25(33)30(22)26/h5-13,17,21-22,26H,14-16H2,1-4H3,(H,28,31)(H,29,32)/t21-,22+,26?/m0/s1
KLXCOMIUTFPYPO-SMWUWQHRSA-N
CSID:17471126, http://www.chemspider.com/Chemical-Structure.17471126.html (accessed 20:35, May 15, 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) = 3.03 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 721.18 (Adapted Stein & Brown method) Melting Pt (deg C): 315.92 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.41E-017 (Modified Grain method) Subcooled liquid VP: 4.51E-014 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): 2.5 log Kow used: 3.03 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.6018 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.54E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.084E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.03 (KowWin est) Log Kaw used: -13.839 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.869 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1485 Biowin2 (Non-Linear Model) : 0.9928 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7116 (recalcitrant) Biowin4 (Primary Survey Model) : 3.5549 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2472 Biowin6 (MITI Non-Linear Model): 0.0016 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.4897 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): 6.01E-012 Pa (4.51E-014 mm Hg) Log Koa (Koawin est ): 16.869 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.99E+005 Octanol/air (Koa) model: 1.82E+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 = 78.6024 E-12 cm3/molecule-sec Half-Life = 0.136 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.633 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 : 8.141E+005 Log Koc: 5.911 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 = 1.633 (BCF = 42.92) log Kow used: 3.03 (estimated) Volatilization from Water: Henry LC: 3.54E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.622E+012 hours (1.509E+011 days) Half-Life from Model Lake : 3.951E+013 hours (1.646E+012 days) Removal In Wastewater Treatment: Total removal: 5.95 percent Total biodegradation: 0.13 percent Total sludge adsorption: 5.83 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 0.0174 3.27 1000 Water 7.96 4.32e+003 1000 Soil 91.8 8.64e+003 1000 Sediment 0.242 3.89e+004 0 Persistence Time: 4.88e+003 hr
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