Try beta.chemspider
- 5 of 5 defined stereocentres
(2R)-2-{[(Benzoylamino)acetyl]amino}-6-({[(2R,3S,4R,5R)-2,3,4,5-tetrahydroxytetrahydro-2H-pyran-2-yl]methyl}amino)hexanoic acid
c1ccc(cc1)C(=O)NCC(=O)N[C@H](CCCCNC[C@@]2([C@H]([C@@H]([C@@H](CO2)O)O)O)O)C(=O)O
InChI=1S/C21H31N3O9/c25-15-11-33-21(32,18(28)17(15)27)12-22-9-5-4-8-14(20(30)31)24-16(26)10-23-19(29)13-6-2-1-3-7-13/h1-3,6-7,14-15,17-18,22,25,27-28,32H,4-5,8-12H2,(H,23,29)(H,24,26)(H,30,31)/t14-,15-,17-,18+,21-/m1/s1
DJDWCZDCENIWRI-WEAZEUSYSA-N
CSID:170942, http://www.chemspider.com/Chemical-Structure.170942.html (accessed 00:54, May 4, 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) = -0.94 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 829.18 (Adapted Stein & Brown method) Melting Pt (deg C): 349.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.65E-026 (Modified Grain method) Subcooled liquid VP: 8.45E-023 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): 346.9 log Kow used: -0.94 (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: Aliphatic Amines-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.93E-029 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.938E-029 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.94 (KowWin est) Log Kaw used: -27.103 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 26.163 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2438 Biowin2 (Non-Linear Model) : 0.9700 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7234 (weeks-months) Biowin4 (Primary Survey Model) : 4.2401 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6796 Biowin6 (MITI Non-Linear Model): 0.1019 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3993 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): 1.13E-020 Pa (8.45E-023 mm Hg) Log Koa (Koawin est ): 26.163 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.66E+014 Octanol/air (Koa) model: 3.57E+013 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 = 189.1759 E-12 cm3/molecule-sec Half-Life = 0.057 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.678 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 : 10 Log Koc: 1.000 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: -0.94 (estimated) Volatilization from Water: Henry LC: 1.93E-029 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.573E+025 hours (2.739E+024 days) Half-Life from Model Lake : 7.171E+026 hours (2.988E+025 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 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 9.04e-006 1.36 1000 Water 46.4 900 1000 Soil 53.5 1.8e+003 1000 Sediment 0.0891 8.1e+003 0 Persistence Time: 974 hr
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