Try beta.chemspider
4-Acetylphenyl 2-acetamido-3-O-(1-carboxyethyl)-2-deoxy-4,6-O-isopropylidenehexopyranoside
CC(C(=O)O)OC1C(C(OC2C1OC(OC2)(C)C)Oc3ccc(cc3)C(=O)C)NC(=O)C
InChI=1S/C22H29NO9/c1-11(24)14-6-8-15(9-7-14)30-21-17(23-13(3)25)19(29-12(2)20(26)27)18-16(31-21)10-28-22(4,5)32-18/h6-9,12,16-19,21H,10H2,1-5H3,(H,23,25)(H,26,27)
UHOWDIGJJJLRAB-UHFFFAOYSA-N
CSID:4145985, http://www.chemspider.com/Chemical-Structure.4145985.html (accessed 02:22, Jul 6, 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) = 1.56 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 611.84 (Adapted Stein & Brown method) Melting Pt (deg C): 264.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.49E-014 (Modified Grain method) Subcooled liquid VP: 3.62E-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): 68.19 log Kow used: 1.56 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.5848e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.28E-025 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.396E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.56 (KowWin est) Log Kaw used: -23.281 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 24.841 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.6192 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1845 (months ) Biowin4 (Primary Survey Model) : 3.6499 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1295 Biowin6 (MITI Non-Linear Model): 0.0018 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.9903 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): 4.83E-009 Pa (3.62E-011 mm Hg) Log Koa (Koawin est ): 24.841 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 622 Octanol/air (Koa) model: 1.7E+012 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 = 117.3075 E-12 cm3/molecule-sec Half-Life = 0.091 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.094 Hrs Ozone Reaction: No Ozone Reaction Estimation 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: 1.56 (estimated) Volatilization from Water: Henry LC: 1.28E-025 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.719E+021 hours (4.05E+020 days) Half-Life from Model Lake : 1.06E+023 hours (4.418E+021 days) Removal In Wastewater Treatment: Total removal: 1.99 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.90 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 5.14e-014 2.19 1000 Water 33.3 1.44e+003 1000 Soil 66.6 2.88e+003 1000 Sediment 0.0886 1.3e+004 0 Persistence Time: 1.53e+003 hr
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