Try beta.chemspider
- Double-bond stereo
- 5 of 5 defined stereocentres
3-Deoxy-1-O-{[(Z)-(3-hydroxy-6-oxo-2,4-cyclohexadien-1-ylidene)methyl]amino}-3-[4-(methylcarbamoyl)-1H-1,2,3-triazol-1-yl]-beta-D-galactopyranose
O=C(NC)c1nnn(c1)[C@H]3[C@@H](O)[C@H](O[C@@H](ON\C=C2\C=C(\O)/C=C\C2=O)[C@@H]3O)CO
InChI=1S/C17H21N5O8/c1-18-16(28)10-6-22(21-20-10)13-14(26)12(7-23)29-17(15(13)27)30-19-5-8-4-9(24)2-3-11(8)25/h2-6,12-15,17,19,23-24,26-27H,7H2,1H3,(H,18,28)/b8-5-/t12-,13+,14+,15-,17+/m1/s1
YLASXMFLKLCUEU-UATPHEITSA-N
CSID:9771759, http://www.chemspider.com/Chemical-Structure.9771759.html (accessed 03:17, May 13, 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) = -2.86 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 718.27 (Adapted Stein & Brown method) Melting Pt (deg C): 314.56 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.01E-022 (Modified Grain method) Subcooled liquid VP: 7.2E-019 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): 2.953e+004 log Kow used: -2.86 (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 Vinyl/Allyl Ketones Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.35E-029 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.565E-027 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -2.86 (KowWin est) Log Kaw used: -27.258 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 24.398 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0505 Biowin2 (Non-Linear Model) : 0.5687 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8181 (weeks ) Biowin4 (Primary Survey Model) : 3.9282 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4880 Biowin6 (MITI Non-Linear Model): 0.0174 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0957 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): 9.6E-017 Pa (7.2E-019 mm Hg) Log Koa (Koawin est ): 24.398 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.12E+010 Octanol/air (Koa) model: 6.14E+011 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 = 173.7316 E-12 cm3/molecule-sec Half-Life = 0.062 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.739 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.985000 E-17 cm3/molecule-sec Half-Life = 1.163 Days (at 7E11 mol/cm3) Half-Life = 27.923 Hrs 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 : 17.96 Log Koc: 1.254 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: -2.86 (estimated) Volatilization from Water: Henry LC: 1.35E-029 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.924E+025 hours (3.718E+024 days) Half-Life from Model Lake : 9.735E+026 hours (4.056E+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 9.77e-010 1.4 1000 Water 39 360 1000 Soil 60.9 720 1000 Sediment 0.0713 3.24e+003 0 Persistence Time: 579 hr
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