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- Double-bond stereo
- 5 of 5 defined stereocentres
N'-{(E)-[4-(beta-D-Glucopyranosyloxy)phenyl]methylene}-2-hydroxybenzohydrazide
O=C(c1ccccc1O)N\N=C\c3ccc(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO)cc3
InChI=1S/C20H22N2O8/c23-10-15-16(25)17(26)18(27)20(30-15)29-12-7-5-11(6-8-12)9-21-22-19(28)13-3-1-2-4-14(13)24/h1-9,15-18,20,23-27H,10H2,(H,22,28)/b21-9+/t15-,16-,17+,18-,20-/m1/s1
DAYZDXAEXUWALV-OOYWNPAKSA-N
CSID:7874855, http://www.chemspider.com/Chemical-Structure.7874855.html (accessed 15:13, Jun 14, 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) = 0.59 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 692.41 (Adapted Stein & Brown method) Melting Pt (deg C): 302.48 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.56E-021 (Modified Grain method) Subcooled liquid VP: 5.76E-018 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): 2815 log Kow used: 0.59 (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 Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.34E-023 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.918E-025 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.59 (KowWin est) Log Kaw used: -21.261 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.851 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0836 Biowin2 (Non-Linear Model) : 0.7801 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9040 (weeks ) Biowin4 (Primary Survey Model) : 3.8689 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5405 Biowin6 (MITI Non-Linear Model): 0.0559 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.8615 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): 7.68E-016 Pa (5.76E-018 mm Hg) Log Koa (Koawin est ): 21.851 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.91E+009 Octanol/air (Koa) model: 1.74E+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 = 125.8740 E-12 cm3/molecule-sec Half-Life = 0.085 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.020 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! 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 : 136.4 Log Koc: 2.135 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: 0.59 (estimated) Volatilization from Water: Henry LC: 1.34E-023 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.937E+019 hours (3.724E+018 days) Half-Life from Model Lake : 9.75E+020 hours (4.062E+019 days) Removal In Wastewater Treatment: Total removal: 1.86 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 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 0.00011 2.04 1000 Water 37.1 360 1000 Soil 62.9 720 1000 Sediment 0.0703 3.24e+003 0 Persistence Time: 592 hr
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