- 5 of 6 defined stereocentres
1-(2-Allylphenoxy)-3-(isopropylamino)-2-propanyl beta-D-glucopyranosiduronic acid
CC(C)NCC(COc1ccccc1CC=C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O
InChI=1S/C21H31NO8/c1-4-7-13-8-5-6-9-15(13)28-11-14(10-22-12(2)3)29-21-18(25)16(23)17(24)19(30-21)20(26)27/h4-6,8-9,12,14,16-19,21-25H,1,7,10-11H2,2-3H3,(H,26,27)/t14?,16-,17-,18+,19-,21+/m0/s1
BALXTVIXZJOBOI-ZURLMRQQSA-N
CSID:4955430, http://www.chemspider.com/Chemical-Structure.4955430.html (accessed 10:07, Mar 29, 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) = -1.14 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 621.42 (Adapted Stein & Brown method) Melting Pt (deg C): 324.68 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.68E-019 (Modified Grain method) Subcooled liquid VP: 1.62E-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): 171.5 log Kow used: -1.14 (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-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.44E-023 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.181E-021 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.14 (KowWin est) Log Kaw used: -20.517 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.377 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7396 Biowin2 (Non-Linear Model) : 0.1234 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9776 (weeks ) Biowin4 (Primary Survey Model) : 4.0402 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3986 Biowin6 (MITI Non-Linear Model): 0.0135 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2963 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): 2.16E-013 Pa (1.62E-015 mm Hg) Log Koa (Koawin est ): 19.377 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.39E+007 Octanol/air (Koa) model: 5.85E+006 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 = 221.8129 E-12 cm3/molecule-sec Half-Life = 0.048 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.579 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): 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: -1.14 (estimated) Volatilization from Water: Henry LC: 7.44E-023 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.623E+019 hours (6.763E+017 days) Half-Life from Model Lake : 1.771E+020 hours (7.378E+018 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 2.57e-006 1.1 1000 Water 39 360 1000 Soil 61 720 1000 Sediment 0.0713 3.24e+003 0 Persistence Time: 579 hr
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