- 1 of 1 defined stereocentres
(6R)-6-(Hydroxymethyl)-6-undecyltetrahydro-2H-pyran-2-one
CCCCCCCCCCC[C@@]1(CCCC(=O)O1)CO
InChI=1S/C17H32O3/c1-2-3-4-5-6-7-8-9-10-13-17(15-18)14-11-12-16(19)20-17/h18H,2-15H2,1H3/t17-/m1/s1
NLAYXWYCDWDTBF-QGZVFWFLSA-N
CSID:4440553, http://www.chemspider.com/Chemical-Structure.4440553.html (accessed 21:46, Apr 17, 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) = 4.50 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 411.01 (Adapted Stein & Brown method) Melting Pt (deg C): 137.99 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.38E-009 (Modified Grain method) Subcooled liquid VP: 8.78E-008 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): 6.984 log Kow used: 4.50 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.2074 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.49E-007 atm-m3/mole Group Method: 1.99E-008 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.419E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.50 (KowWin est) Log Kaw used: -5.215 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.715 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8695 Biowin2 (Non-Linear Model) : 0.9864 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9570 (weeks ) Biowin4 (Primary Survey Model) : 3.9114 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 1.0416 Biowin6 (MITI Non-Linear Model): 0.9738 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3350 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): 1.17E-005 Pa (8.78E-008 mm Hg) Log Koa (Koawin est ): 9.715 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.256 Octanol/air (Koa) model: 0.00127 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.902 Mackay model : 0.953 Octanol/air (Koa) model: 0.0925 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 21.3766 E-12 cm3/molecule-sec Half-Life = 0.500 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.004 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.928 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 922 Log Koc: 2.965 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 = 1.767 (BCF = 58.47) log Kow used: 4.50 (estimated) Volatilization from Water: Henry LC: 1.99E-008 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 4.962E+004 hours (2068 days) Half-Life from Model Lake : 5.415E+005 hours (2.256E+004 days) Removal In Wastewater Treatment: Total removal: 56.03 percent Total biodegradation: 0.52 percent Total sludge adsorption: 55.51 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 0.508 12 1000 Water 18.5 360 1000 Soil 73.9 720 1000 Sediment 7.08 3.24e+003 0 Persistence Time: 620 hr
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