- Double-bond stereo
- 9 of 9 defined stereocentres
N'-[(1E,2S,3R,4R,5R)-2,3,5,6-Tetrahydroxy-4-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}hexylidene]isonicotinohydrazide
O=C(c1ccncc1)N\N=C\[C@H](O)[C@@H](O)[C@H](O[C@@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO)[C@H](O)CO
InChI=1S/C18H27N3O11/c22-6-10(25)16(32-18-15(29)14(28)13(27)11(7-23)31-18)12(26)9(24)5-20-21-17(30)8-1-3-19-4-2-8/h1-5,9-16,18,22-29H,6-7H2,(H,21,30)/b20-5+/t9-,10+,11+,12+,13-,14-,15+,16+,18-/m0/s1
YSBQRFPHHYAAEK-CIQIQSQSSA-N
CSID:7851756, http://www.chemspider.com/Chemical-Structure.7851756.html (accessed 20:41, Nov 30, 2023)
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) = -5.68 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 771.46 (Adapted Stein & Brown method) Melting Pt (deg C): 339.40 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.57E-024 (Modified Grain method) Subcooled liquid VP: 9.63E-021 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: -5.68 (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: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.21E-029 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.560E-030 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -5.68 (KowWin est) Log Kaw used: -27.306 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.626 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9484 Biowin2 (Non-Linear Model) : 0.0432 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.2277 (weeks ) Biowin4 (Primary Survey Model) : 4.1794 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5385 Biowin6 (MITI Non-Linear Model): 0.0376 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.0630 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 1.28E-018 Pa (9.63E-021 mm Hg) Log Koa (Koawin est ): 21.626 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.34E+012 Octanol/air (Koa) model: 1.04E+009 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 = 123.5616 E-12 cm3/molecule-sec Half-Life = 0.087 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.039 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 : 87.26 Log Koc: 1.941 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: -5.68 (estimated) Volatilization from Water: Henry LC: 1.21E-029 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.039E+026 hours (4.331E+024 days) Half-Life from Model Lake : 1.134E+027 hours (4.725E+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 7.76e-008 2.08 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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