Try beta.chemspider
- 6 of 6 defined stereocentres
(6R)-5-Acetamido-3,5-dideoxy-6-[(1R,2R)-1,2-dihydroxy-3-(2-naphthoylamino)propyl]-beta-L-threo-hex-2-ulopyranosonic acid
CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CNC(=O)c2ccc3ccccc3c2)O)O)(C(=O)O)O)O
InChI=1S/C22H26N2O9/c1-11(25)24-17-15(26)9-22(32,21(30)31)33-19(17)18(28)16(27)10-23-20(29)14-7-6-12-4-2-3-5-13(12)8-14/h2-8,15-19,26-28,32H,9-10H2,1H3,(H,23,29)(H,24,25)(H,30,31)/t15-,16+,17+,18+,19+,22+/m0/s1
CZZOJXOJZZTIAN-SYQAMQCGSA-N
CSID:394651, http://www.chemspider.com/Chemical-Structure.394651.html (accessed 23:13, Apr 25, 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) = -2.74 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 803.04 (Adapted Stein & Brown method) Melting Pt (deg C): 349.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.42E-025 (Modified Grain method) Subcooled liquid VP: 7.26E-022 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): 1.334e+004 log Kow used: -2.74 (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-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.58E-025 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.477E-030 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -2.74 (KowWin est) Log Kaw used: -22.835 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.095 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9653 Biowin2 (Non-Linear Model) : 0.6611 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6925 (weeks-months) Biowin4 (Primary Survey Model) : 4.2021 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3863 Biowin6 (MITI Non-Linear Model): 0.0247 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3610 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): 9.68E-020 Pa (7.26E-022 mm Hg) Log Koa (Koawin est ): 20.095 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.1E+013 Octanol/air (Koa) model: 3.05E+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 = 101.3584 E-12 cm3/molecule-sec Half-Life = 0.106 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.266 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: -2.74 (estimated) Volatilization from Water: Henry LC: 3.58E-025 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.517E+021 hours (1.465E+020 days) Half-Life from Model Lake : 3.837E+022 hours (1.599E+021 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 0.0175 2.53 1000 Water 47.1 900 1000 Soil 52.8 1.8e+003 1000 Sediment 0.0903 8.1e+003 0 Persistence Time: 920 hr
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