- Double-bond stereo
- 9 of 9 defined stereocentres
[(E)-Methyl-ONN-azoxy]methyl 6-O-beta-D-xylopyranosyl-beta-D-glucopyranoside
C/[N+](=N\CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]2[C@@H]([C@H]([C@@H](CO2)O)O)O)O)O)O)/[O-]
InChI=1S/C13H24N2O11/c1-15(22)14-4-25-13-11(21)9(19)8(18)6(26-13)3-24-12-10(20)7(17)5(16)2-23-12/h5-13,16-21H,2-4H2,1H3/b15-14+/t5-,6-,7+,8-,9+,10-,11-,12+,13-/m1/s1
DQCANINXHQSIAW-RATZGUEGSA-N
CSID:7851221, http://www.chemspider.com/Chemical-Structure.7851221.html (accessed 01:53, Mar 29, 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) = -7.26 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 760.59 (Adapted Stein & Brown method) Melting Pt (deg C): 334.33 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.24E-024 (Modified Grain method) Subcooled liquid VP: 2.33E-020 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: -7.26 (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 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.94E-032 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.671E-030 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -7.26 (KowWin est) Log Kaw used: -30.101 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.841 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1270 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.2727 (days-weeks ) Biowin4 (Primary Survey Model) : 4.0295 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7601 Biowin6 (MITI Non-Linear Model): 0.0574 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3734 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): 3.11E-018 Pa (2.33E-020 mm Hg) Log Koa (Koawin est ): 22.841 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.66E+011 Octanol/air (Koa) model: 1.7E+010 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 = 118.8240 E-12 cm3/molecule-sec Half-Life = 0.090 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.080 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: -7.26 (estimated) Volatilization from Water: Henry LC: 1.94E-032 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.924E+028 hours (2.468E+027 days) Half-Life from Model Lake : 6.463E+029 hours (2.693E+028 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 7.41e-011 2.16 1000 Water 34.5 208 1000 Soil 65.5 416 1000 Sediment 0.0596 1.87e+003 0 Persistence Time: 387 hr
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