Try beta.chemspider
- 5 of 5 defined stereocentres
Octyl 3-O-(2-amino-2-oxoethyl)-beta-D-galactopyranoside
O=C(N)CO[C@H]1[C@@H](O)[C@H](O[C@@H](OCCCCCCCC)[C@@H]1O)CO
InChI=1S/C16H31NO7/c1-2-3-4-5-6-7-8-22-16-14(21)15(23-10-12(17)19)13(20)11(9-18)24-16/h11,13-16,18,20-21H,2-10H2,1H3,(H2,17,19)/t11-,13+,14-,15+,16-/m1/s1
BFUUVOWTJNLFPP-MBEZOWKRSA-N
CSID:8769310, http://www.chemspider.com/Chemical-Structure.8769310.html (accessed 06:29, Apr 25, 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) = 0.60 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 541.27 (Adapted Stein & Brown method) Melting Pt (deg C): 231.88 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.92E-015 (Modified Grain method) Subcooled liquid VP: 8.28E-013 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): 1933 log Kow used: 0.60 (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: Surfactants-anionic Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.90E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.170E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.60 (KowWin est) Log Kaw used: -17.797 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.397 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3339 Biowin2 (Non-Linear Model) : 0.0127 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.1250 (weeks ) Biowin4 (Primary Survey Model) : 4.1772 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7944 Biowin6 (MITI Non-Linear Model): 0.3214 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0714 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 1.1E-010 Pa (8.28E-013 mm Hg) Log Koa (Koawin est ): 18.397 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.72E+004 Octanol/air (Koa) model: 6.12E+005 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 = 93.7969 E-12 cm3/molecule-sec Half-Life = 0.114 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.368 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: 0.60 (estimated) Volatilization from Water: Henry LC: 3.9E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.806E+016 hours (1.169E+015 days) Half-Life from Model Lake : 3.061E+017 hours (1.276E+016 days) Removal In Wastewater Treatment: Total removal: 1.86 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 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 1.48e-006 2.74 1000 Water 37 360 1000 Soil 62.9 720 1000 Sediment 0.0703 3.24e+003 0 Persistence Time: 592 hr
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