Try beta.chemspider
- 3 of 3 defined stereocentres
(2S,3S)-N~1~-[(2S)-3,3-Dimethyl-1-oxo-1-(2-pyridinylamino)-2-butanyl]-N~4~-hydroxy-2-isobutyl-3-methoxysuccinamide
CC(C)C[C@@H]([C@@H](C(=O)NO)OC)C(=O)N[C@H](C(=O)Nc1ccccn1)C(C)(C)C
InChI=1S/C20H32N4O5/c1-12(2)11-13(15(29-6)18(26)24-28)17(25)23-16(20(3,4)5)19(27)22-14-9-7-8-10-21-14/h7-10,12-13,15-16,28H,11H2,1-6H3,(H,23,25)(H,24,26)(H,21,22,27)/t13-,15-,16+/m0/s1
WORSVFBVUCBRIP-CWRNSKLLSA-N
CSID:17600598, http://www.chemspider.com/Chemical-Structure.17600598.html (accessed 05:08, Apr 27, 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) = 0.56 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 679.17 (Adapted Stein & Brown method) Melting Pt (deg C): 296.29 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.19E-019 (Modified Grain method) Subcooled liquid VP: 4.41E-016 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): 899.4 log Kow used: 0.56 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.75E-023 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.504E-022 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.56 (KowWin est) Log Kaw used: -20.949 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.509 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2875 Biowin2 (Non-Linear Model) : 0.0148 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7531 (months ) Biowin4 (Primary Survey Model) : 3.4873 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3322 Biowin6 (MITI Non-Linear Model): 0.0009 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7466 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): 5.88E-014 Pa (4.41E-016 mm Hg) Log Koa (Koawin est ): 21.509 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.1E+007 Octanol/air (Koa) model: 7.93E+008 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 = 70.8204 E-12 cm3/molecule-sec Half-Life = 0.151 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.812 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 : 1.039E+004 Log Koc: 4.017 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: 0.56 (estimated) Volatilization from Water: Henry LC: 2.75E-023 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.303E+019 hours (1.793E+018 days) Half-Life from Model Lake : 4.694E+020 hours (1.956E+019 days) Removal In Wastewater Treatment: Total removal: 1.86 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 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 1.38e-006 3.62 1000 Water 47 1.44e+003 1000 Soil 52.9 2.88e+003 1000 Sediment 0.0946 1.3e+004 0 Persistence Time: 1.21e+003 hr
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