Try beta.chemspider
11-[(6-Deoxyhexopyranosyl)oxy]-3-hydroxyhexadecanoic acid
CCCCCC(CCCCCCCC(CC(=O)O)O)OC1C(C(C(C(O1)C)O)O)O
InChI=1S/C22H42O8/c1-3-4-8-12-17(30-22-21(28)20(27)19(26)15(2)29-22)13-10-7-5-6-9-11-16(23)14-18(24)25/h15-17,19-23,26-28H,3-14H2,1-2H3,(H,24,25)
GMESJZXRZGZZPA-UHFFFAOYSA-N
CSID:376914, http://www.chemspider.com/Chemical-Structure.376914.html (accessed 05:58, 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) = 3.36 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 591.79 (Adapted Stein & Brown method) Melting Pt (deg C): 255.47 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.06E-017 (Modified Grain method) Subcooled liquid VP: 1.65E-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): 6.203 log Kow used: 3.36 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 30919 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Surfactants-anionic-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.12E-018 atm-m3/mole Group Method: 7.22E-028 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 4.664E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.36 (KowWin est) Log Kaw used: -15.602 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.962 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6620 Biowin2 (Non-Linear Model) : 0.0447 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.5243 (days-weeks ) Biowin4 (Primary Survey Model) : 4.3737 (hours-days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8026 Biowin6 (MITI Non-Linear Model): 0.3236 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7400 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): 2.2E-012 Pa (1.65E-014 mm Hg) Log Koa (Koawin est ): 18.962 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.36E+006 Octanol/air (Koa) model: 2.25E+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 = 99.8388 E-12 cm3/molecule-sec Half-Life = 0.107 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.286 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: 3.36 (estimated) Volatilization from Water: Henry LC: 6.12E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.994E+014 hours (8.31E+012 days) Half-Life from Model Lake : 2.176E+015 hours (9.065E+013 days) Removal In Wastewater Treatment: Total removal: 10.22 percent Total biodegradation: 0.16 percent Total sludge adsorption: 10.06 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 0.016 2.57 1000 Water 18.7 208 1000 Soil 80.8 416 1000 Sediment 0.437 1.87e+003 0 Persistence Time: 454 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight