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- Double-bond stereo
- 5 of 5 defined stereocentres
Phenyl 2-C-acetamido-2-O-methyl-4-C-[(E)-2-nitrovinyl]-beta-D-mannopyranoside
CC(=O)N[C@@]1([C@H]([C@]([C@H](O[C@H]1Oc2ccccc2)CO)(/C=C/[N+](=O)[O-])O)O)OC
InChI=1S/C17H22N2O9/c1-11(21)18-17(26-2)14(22)16(23,8-9-19(24)25)13(10-20)28-15(17)27-12-6-4-3-5-7-12/h3-9,13-15,20,22-23H,10H2,1-2H3,(H,18,21)/b9-8+/t13-,14+,15-,16-,17+/m1/s1
YHWRKXMTISIYOF-GVVSDTBTSA-N
CSID:4947799, http://www.chemspider.com/Chemical-Structure.4947799.html (accessed 09:46, May 4, 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) = 3.28 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 605.39 (Adapted Stein & Brown method) Melting Pt (deg C): 261.83 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.46E-017 (Modified Grain method) Subcooled liquid VP: 5.7E-015 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): 2.029 log Kow used: 3.28 (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: Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.04E-024 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.772E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.28 (KowWin est) Log Kaw used: -21.782 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 25.062 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2829 Biowin2 (Non-Linear Model) : 0.0184 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1069 (months ) Biowin4 (Primary Survey Model) : 3.4930 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4503 Biowin6 (MITI Non-Linear Model): 0.0312 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8920 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): 7.6E-013 Pa (5.7E-015 mm Hg) Log Koa (Koawin est ): 25.062 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.95E+006 Octanol/air (Koa) model: 2.83E+012 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 = 214.2570 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 215.7770 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.599 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.595 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 0.008750 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 0.017500 E-17 cm3/molecule-sec [Trans-] Half-Life = 130.971 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 65.486 Days (at 7E11 mol/cm3) [Trans-isomer] 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 = 1.174 (BCF = 14.91) log Kow used: 3.28 (estimated) Volatilization from Water: Henry LC: 4.04E-024 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.893E+020 hours (1.205E+019 days) Half-Life from Model Lake : 3.155E+021 hours (1.315E+020 days) Removal In Wastewater Treatment: Total removal: 8.91 percent Total biodegradation: 0.15 percent Total sludge adsorption: 8.76 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 5.56e-009 1.2 1000 Water 9.69 1.44e+003 1000 Soil 89.8 2.88e+003 1000 Sediment 0.48 1.3e+004 0 Persistence Time: 2.78e+003 hr
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