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- Double-bond stereo
- 5 of 5 defined stereocentres
3-O-Acetyl-6-deoxy-2-O-[(2E)-3-(4-hydroxy-3-methoxyphenyl)-2-propenoyl]-alpha-L-mannopyranose
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O)OC(=O)/C=C/c2ccc(c(c2)OC)O)OC(=O)C)O
InChI=1S/C18H22O9/c1-9-15(22)16(26-10(2)19)17(18(23)25-9)27-14(21)7-5-11-4-6-12(20)13(8-11)24-3/h4-9,15-18,20,22-23H,1-3H3/b7-5+/t9-,15-,16+,17+,18+/m0/s1
NIFRPWXJGCHSOO-LKPBJHKUSA-N
CSID:4475135, http://www.chemspider.com/Chemical-Structure.4475135.html (accessed 07:04, Apr 26, 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) = -0.56 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 497.63 (Adapted Stein & Brown method) Melting Pt (deg C): 197.64 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.09E-012 (Modified Grain method) Subcooled liquid VP: 7.14E-011 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): 1.188e+004 log Kow used: -0.56 (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: Acrylates Esters Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.64E-022 atm-m3/mole Group Method: 1.02E-024 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 4.616E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.56 (KowWin est) Log Kaw used: -20.174 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.614 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1317 Biowin2 (Non-Linear Model) : 0.9995 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9441 (weeks ) Biowin4 (Primary Survey Model) : 4.1200 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.9457 Biowin6 (MITI Non-Linear Model): 0.4800 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.9720 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): 9.52E-009 Pa (7.14E-011 mm Hg) Log Koa (Koawin est ): 19.614 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 315 Octanol/air (Koa) model: 1.01E+007 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 = 133.4681 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 136.1281 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.962 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.943 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 1.050000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec [Trans-] Half-Life = 1.091 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer] 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 : 10 Log Koc: 1.000 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 9.934E-002 L/mol-sec Kb Half-Life at pH 8: 80.754 days Kb Half-Life at pH 7: 2.211 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: -0.56 (estimated) Volatilization from Water: Henry LC: 1.64E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.981E+018 hours (2.909E+017 days) Half-Life from Model Lake : 7.616E+019 hours (3.173E+018 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 6.25e-011 1.79 1000 Water 38.9 360 1000 Soil 61.1 720 1000 Sediment 0.0713 3.24e+003 0 Persistence Time: 580 hr
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