Try beta.chemspider
- 5 of 5 defined stereocentres
(2S)-2-{[(Allyloxy)carbonyl]amino}-3-{[(2R,3R,4S,5R)-3,4,5-triacetoxytetrahydro-2H-pyran-2-yl]oxy}propanoic acid
O=C(O[C@H]1[C@H](OC(=O)C)[C@@H](OC(=O)C)[C@H](OC[C@@H](C(=O)O)NC(=O)OC\C=C)OC1)C
InChI=1S/C18H25NO12/c1-5-6-26-18(25)19-12(16(23)24)7-27-17-15(31-11(4)22)14(30-10(3)21)13(8-28-17)29-9(2)20/h5,12-15,17H,1,6-8H2,2-4H3,(H,19,25)(H,23,24)/t12-,13+,14-,15+,17+/m0/s1
TVSKIFWDZBIEIO-LVNYTYFRSA-N
CSID:8964886, http://www.chemspider.com/Chemical-Structure.8964886.html (accessed 21:27, May 9, 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) = -0.87 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 505.67 (Adapted Stein & Brown method) Melting Pt (deg C): 205.03 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.45E-010 (Modified Grain method) Subcooled liquid VP: 1.97E-008 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): 2.107e+004 log Kow used: -0.87 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6.4804e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.71E-023 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.845E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.87 (KowWin est) Log Kaw used: -20.955 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.085 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5146 Biowin2 (Non-Linear Model) : 0.9756 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9317 (weeks ) Biowin4 (Primary Survey Model) : 4.4488 (hours-days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6904 Biowin6 (MITI Non-Linear Model): 0.2515 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4885 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): 2.63E-006 Pa (1.97E-008 mm Hg) Log Koa (Koawin est ): 20.085 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.14 Octanol/air (Koa) model: 2.99E+007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.976 Mackay model : 0.989 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 109.1607 E-12 cm3/molecule-sec Half-Life = 0.098 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.176 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec Half-Life = 0.955 Days (at 7E11 mol/cm3) Half-Life = 22.920 Hrs Fraction sorbed to airborne particulates (phi): 0.983 (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 : 2.728E-001 L/mol-sec Kb Half-Life at pH 8: 29.405 days Kb Half-Life at pH 7: 294.054 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: -0.87 (estimated) Volatilization from Water: Henry LC: 2.71E-023 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.57E+019 hours (1.904E+018 days) Half-Life from Model Lake : 4.985E+020 hours (2.077E+019 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 3.95e-014 2.13 1000 Water 38.9 360 1000 Soil 61 720 1000 Sediment 0.0713 3.24e+003 0 Persistence Time: 579 hr
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