Try beta.chemspider
- 3 of 4 defined stereocentres
N-(2,5-Diacetamidophenyl)-L-arabinopyranosylamine
CC(=O)Nc1ccc(c(c1)NC2[C@@H]([C@H]([C@H](CO2)O)O)O)NC(=O)C
InChI=1S/C15H21N3O6/c1-7(19)16-9-3-4-10(17-8(2)20)11(5-9)18-15-14(23)13(22)12(21)6-24-15/h3-5,12-15,18,21-23H,6H2,1-2H3,(H,16,19)(H,17,20)/t12-,13-,14+,15?/m0/s1
JHGSDWYZJGOXMG-RDGKXADDSA-N
CSID:17460755, http://www.chemspider.com/Chemical-Structure.17460755.html (accessed 22:33, Jun 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) = -1.83 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 634.01 (Adapted Stein & Brown method) Melting Pt (deg C): 275.20 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.05E-018 (Modified Grain method) Subcooled liquid VP: 6E-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): 1.297e+004 log Kow used: -1.83 (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 : 1.29E-023 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.615E-023 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.83 (KowWin est) Log Kaw used: -21.278 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.448 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9014 Biowin2 (Non-Linear Model) : 0.8305 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6771 (weeks-months) Biowin4 (Primary Survey Model) : 4.0392 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3780 Biowin6 (MITI Non-Linear Model): 0.0241 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8441 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): 8E-014 Pa (6E-016 mm Hg) Log Koa (Koawin est ): 19.448 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.75E+007 Octanol/air (Koa) model: 6.89E+006 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 = 315.9207 E-12 cm3/molecule-sec Half-Life = 0.034 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 24.377 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 : 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: -1.83 (estimated) Volatilization from Water: Henry LC: 1.29E-023 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.361E+019 hours (3.484E+018 days) Half-Life from Model Lake : 9.121E+020 hours (3.8E+019 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 5.2e-007 0.813 1000 Water 46.4 900 1000 Soil 53.5 1.8e+003 1000 Sediment 0.0891 8.1e+003 0 Persistence Time: 973 hr
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