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- 5 of 5 defined stereocentres
3-(1H-Indol-3-yl)-N-{[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-2-piperidinyl]methyl}propanamide
CC1C(C(C(C(N1)CNC(=O)CCc2c[nH]c3c2cccc3)O)O)O
InChI=1S/C18H25N3O4/c1-10-16(23)18(25)17(24)14(21-10)9-20-15(22)7-6-11-8-19-13-5-3-2-4-12(11)13/h2-5,8,10,14,16-19,21,23-25H,6-7,9H2,1H3,(H,20,22)/t10-,14+,16+,17+,18+/m0/s1
QUTVJEWHGONWDR-YCIWZXPNSA-N
CSID:9264476, http://www.chemspider.com/Chemical-Structure.9264476.html (accessed 10:14, Apr 26, 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) = -0.86 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 622.70 (Adapted Stein & Brown method) Melting Pt (deg C): 269.91 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.98E-018 (Modified Grain method) Subcooled liquid VP: 1.46E-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): 1702 log Kow used: -0.86 (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 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.69E-024 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.004E-022 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.86 (KowWin est) Log Kaw used: -21.449 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.589 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.4770 Biowin2 (Non-Linear Model) : 0.9970 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8067 (weeks ) Biowin4 (Primary Survey Model) : 3.9150 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4688 Biowin6 (MITI Non-Linear Model): 0.0398 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4145 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): 1.95E-013 Pa (1.46E-015 mm Hg) Log Koa (Koawin est ): 20.589 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.54E+007 Octanol/air (Koa) model: 9.53E+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 = 358.6068 E-12 cm3/molecule-sec Half-Life = 0.030 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 21.475 Min 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 : 582.4 Log Koc: 2.765 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: -0.86 (estimated) Volatilization from Water: Henry LC: 8.69E-024 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.256E+020 hours (5.233E+018 days) Half-Life from Model Lake : 1.37E+021 hours (5.708E+019 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 2.34e-007 0.716 1000 Water 38.9 360 1000 Soil 61 720 1000 Sediment 0.0713 3.24e+003 0 Persistence Time: 579 hr
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