- 5 of 7 defined stereocentres
1,5-Anhydro-2,3,6-trideoxy-1-[(3aR,5R,11bR)-6,11-dihydroxy-5-methyl-2,7,10-trioxo-3,3a,5,7,10,11b-hexahydro-2H-benzo[g]furo[3,2-c]isochromen-8-yl]-3-(dimethylamino)-D-erythro-hexitol
C[C@@H]1c2c(c(c3c(c2O)C(=O)C(=CC3=O)C4CC([C@@H]([C@H](O4)C)O)N(C)C)O)[C@@H]5[C@H](O1)CC(=O)O5
InChI=1S/C24H27NO9/c1-8-16-19(24-14(32-8)7-15(27)34-24)23(31)17-12(26)5-10(21(29)18(17)22(16)30)13-6-11(25(3)4)20(28)9(2)33-13/h5,8-9,11,13-14,20,24,28,30-31H,6-7H2,1-4H3/t8-,9-,11?,13?,14-,20-,24+/m1/s1
YKHPVCQWMSOJBO-AJHFTWGYSA-N
CSID:2343070, http://www.chemspider.com/Chemical-Structure.2343070.html (accessed 10:08, Dec 6, 2023)
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) = -0.40 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 683.50 (Adapted Stein & Brown method) Melting Pt (deg C): 298.31 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.87E-019 (Modified Grain method) Subcooled liquid VP: 3.2E-016 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): 8.973e+004 log Kow used: -0.40 (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: Aliphatic Amines Esters Phenols Vinyl/Allyl Ethers Quinone/Hydroquinone Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.70E-026 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.993E-024 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.40 (KowWin est) Log Kaw used: -24.158 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 23.758 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2003 Biowin2 (Non-Linear Model) : 0.0012 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2487 (months ) Biowin4 (Primary Survey Model) : 3.2505 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1804 Biowin6 (MITI Non-Linear Model): 0.0035 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4394 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): 4.27E-014 Pa (3.2E-016 mm Hg) Log Koa (Koawin est ): 23.758 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.03E+007 Octanol/air (Koa) model: 1.41E+011 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 = 199.1548 E-12 cm3/molecule-sec Half-Life = 0.054 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.644 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec Half-Life = 1.007 Days (at 7E11 mol/cm3) Half-Life = 24.179 Hrs 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]: 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: -0.40 (estimated) Volatilization from Water: Henry LC: 1.7E-026 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.494E+022 hours (3.123E+021 days) Half-Life from Model Lake : 8.175E+023 hours (3.406E+022 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 1.23e-009 1.22 1000 Water 49.2 1.44e+003 1000 Soil 50.7 2.88e+003 1000 Sediment 0.096 1.3e+004 0 Persistence Time: 1.18e+003 hr
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