Try beta.chemspider
- 5 of 5 defined stereocentres
2-{[2,6-Dideoxy-2-(methylamino)-beta-D-galactopyranosyl]oxy}ethyl 2-hydroxy-7-methoxy-5-methyl-1-naphthoate
O=C(OCCO[C@@H]1O[C@@H]([C@H](O)[C@H](O)[C@H]1NC)C)c3c2cc(OC)cc(c2ccc3O)C
InChI=1S/C22H29NO8/c1-11-9-13(28-4)10-15-14(11)5-6-16(24)17(15)21(27)29-7-8-30-22-18(23-3)20(26)19(25)12(2)31-22/h5-6,9-10,12,18-20,22-26H,7-8H2,1-4H3/t12-,18-,19+,20-,22-/m1/s1
ANWDCPDYYJWEIA-RMUZFFFSSA-N
CSID:8964306, http://www.chemspider.com/Chemical-Structure.8964306.html (accessed 02:07, Jun 1, 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) = 1.83 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 589.29 (Adapted Stein & Brown method) Melting Pt (deg C): 254.31 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.53E-016 (Modified Grain method) Subcooled liquid VP: 8E-014 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): 1958 log Kow used: 1.83 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 38428 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Esters Phenols Salicylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.38E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.404E-020 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.83 (KowWin est) Log Kaw used: -19.249 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.079 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7934 Biowin2 (Non-Linear Model) : 0.7549 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6275 (weeks-months) Biowin4 (Primary Survey Model) : 3.7794 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6149 Biowin6 (MITI Non-Linear Model): 0.0384 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4520 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): 1.07E-011 Pa (8E-014 mm Hg) Log Koa (Koawin est ): 21.079 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.81E+005 Octanol/air (Koa) model: 2.94E+008 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 = 256.4521 E-12 cm3/molecule-sec Half-Life = 0.042 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.500 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 8.224E-002 L/mol-sec Kb Half-Life at pH 8: 97.540 days Kb Half-Life at pH 7: 2.670 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.707 (BCF = 5.097) log Kow used: 1.83 (estimated) Volatilization from Water: Henry LC: 1.38E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.854E+017 hours (3.689E+016 days) Half-Life from Model Lake : 9.658E+018 hours (4.024E+017 days) Removal In Wastewater Treatment: Total removal: 2.12 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.02 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 2.71e-007 1 1000 Water 26.3 900 1000 Soil 73.6 1.8e+003 1000 Sediment 0.0848 8.1e+003 0 Persistence Time: 1.34e+003 hr
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