Try beta.chemspider
- 3 of 3 defined stereocentres
N-[(2S)-1-{[(2S)-1-Anilino-4-methyl-1-oxo-2-pentanyl]amino}-1-oxo-2-decanyl]-D-alanine
CCCCCCCC[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)NC1=CC=CC=C1)N[C@H](C)C(=O)O
InChI=1S/C25H41N3O4/c1-5-6-7-8-9-13-16-21(26-19(4)25(31)32)23(29)28-22(17-18(2)3)24(30)27-20-14-11-10-12-15-20/h10-12,14-15,18-19,21-22,26H,5-9,13,16-17H2,1-4H3,(H,27,30)(H,28,29)(H,31,32)/t19-,21+,22+/m1/s1
QSYNMGQKALWUKE-HJNYFJLDSA-N
CSID:8224854, http://www.chemspider.com/Chemical-Structure.8224854.html (accessed 20:21, 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) = 2.29 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 697.53 (Adapted Stein & Brown method) Melting Pt (deg C): 335.79 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.77E-017 (Modified Grain method) Subcooled liquid VP: 1.94E-013 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): 0.1463 log Kow used: 2.29 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.3965 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines-acid Surfactants-anionic-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.73E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.323E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.29 (KowWin est) Log Kaw used: -13.150 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.440 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.4178 Biowin2 (Non-Linear Model) : 0.9994 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8110 (weeks ) Biowin4 (Primary Survey Model) : 4.3156 (hours-days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0835 Biowin6 (MITI Non-Linear Model): 0.0170 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2861 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): 2.59E-011 Pa (1.94E-013 mm Hg) Log Koa (Koawin est ): 15.440 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.16E+005 Octanol/air (Koa) model: 676 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 = 139.1795 E-12 cm3/molecule-sec Half-Life = 0.077 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.922 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 : 1.596E+004 Log Koc: 4.203 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: 2.29 (estimated) Volatilization from Water: Henry LC: 1.73E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.16E+011 hours (2.983E+010 days) Half-Life from Model Lake : 7.811E+012 hours (3.255E+011 days) Removal In Wastewater Treatment: Total removal: 2.62 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.52 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 0.123 1.84 1000 Water 25.5 360 1000 Soil 74.2 720 1000 Sediment 0.129 3.24e+003 0 Persistence Time: 516 hr
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