- 4 of 4 defined stereocentres
2-{[(5-Azido-1-naphthyl)sulfonyl]amino}-2-deoxy-D-galactose
c1cc2c(cccc2S(=O)(=O)N[C@@H](C=O)[C@H]([C@H]([C@@H](CO)O)O)O)c(c1)N=[N+]=[N-]
InChI=1S/C16H18N4O7S/c17-20-18-11-5-1-4-10-9(11)3-2-6-14(10)28(26,27)19-12(7-21)15(24)16(25)13(23)8-22/h1-7,12-13,15-16,19,22-25H,8H2/t12-,13+,15+,16-/m0/s1
PZWKLBHJPXBTMP-XNISGKROSA-N
CSID:116836, http://www.chemspider.com/Chemical-Structure.116836.html (accessed 08:54, Mar 28, 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) = -7.93 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 809.05 (Adapted Stein & Brown method) Melting Pt (deg C): 349.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.65E-026 (Modified Grain method) Subcooled liquid VP: 4.43E-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): 1e+006 log Kow used: -7.93 (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: Aldehydes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.33E-026 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.682E-032 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -7.93 (KowWin est) Log Kaw used: -23.866 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.936 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.4712 Biowin2 (Non-Linear Model) : 0.9999 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9522 (weeks ) Biowin4 (Primary Survey Model) : 3.9686 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4309 Biowin6 (MITI Non-Linear Model): 0.1701 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1580 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): 5.91E-020 Pa (4.43E-022 mm Hg) Log Koa (Koawin est ): 15.936 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.08E+013 Octanol/air (Koa) model: 2.12E+003 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 = 96.1844 E-12 cm3/molecule-sec Half-Life = 0.111 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.334 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: -7.93 (estimated) Volatilization from Water: Henry LC: 3.33E-026 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.566E+022 hours (1.486E+021 days) Half-Life from Model Lake : 3.89E+023 hours (1.621E+022 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 0.00492 2.67 1000 Water 39.1 360 1000 Soil 60.8 720 1000 Sediment 0.0715 3.24e+003 0 Persistence Time: 574 hr
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