Try beta.chemspider
- 5 of 5 defined stereocentres
4-Butyrylphenyl 2,3,4,6-tetra-O-acetyl-beta-D-galactopyranoside
CCCC(=O)c1ccc(cc1)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
InChI=1S/C24H30O11/c1-6-7-19(29)17-8-10-18(11-9-17)34-24-23(33-16(5)28)22(32-15(4)27)21(31-14(3)26)20(35-24)12-30-13(2)25/h8-11,20-24H,6-7,12H2,1-5H3/t20-,21+,22+,23-,24-/m1/s1
CMQYJAHUUHFPOU-OYTPZHDJSA-N
CSID:2095641, http://www.chemspider.com/Chemical-Structure.2095641.html (accessed 06:26, May 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) = 2.12 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 524.45 (Adapted Stein & Brown method) Melting Pt (deg C): 204.95 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.19E-011 (Modified Grain method) Subcooled liquid VP: 6.57E-009 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): 11.98 log Kow used: 2.12 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 49.019 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.63E-020 atm-m3/mole Group Method: 8.68E-020 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 4.448E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.12 (KowWin est) Log Kaw used: -17.567 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.687 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0002 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5780 (weeks-months) Biowin4 (Primary Survey Model) : 4.0953 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 1.1758 Biowin6 (MITI Non-Linear Model): 0.7863 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5480 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): 8.76E-007 Pa (6.57E-009 mm Hg) Log Koa (Koawin est ): 19.687 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.42 Octanol/air (Koa) model: 1.19E+007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.992 Mackay model : 0.996 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 67.0064 E-12 cm3/molecule-sec Half-Life = 0.160 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.916 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4257 Log Koc: 3.629 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 5.357E-001 L/mol-sec Kb Half-Life at pH 8: 14.975 days Kb Half-Life at pH 7: 149.753 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.094 (BCF = 1.241) log Kow used: 2.12 (estimated) Volatilization from Water: Henry LC: 6.63E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.964E+016 hours (8.182E+014 days) Half-Life from Model Lake : 2.142E+017 hours (8.926E+015 days) Removal In Wastewater Treatment: Total removal: 2.37 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.27 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 1.12e-010 3.83 1000 Water 21 900 1000 Soil 78.9 1.8e+003 1000 Sediment 0.094 8.1e+003 0 Persistence Time: 1.48e+003 hr
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