Try beta.chemspider
- 2 of 2 defined stereocentres
(3R,6S)-6-(Hydroxymethyl)-3-methyl-6-nonyltetrahydro-2H-pyran-2-one
CCCCCCCCC[C@]1(CC[C@H](C(=O)O1)C)CO
InChI=1S/C16H30O3/c1-3-4-5-6-7-8-9-11-16(13-17)12-10-14(2)15(18)19-16/h14,17H,3-13H2,1-2H3/t14-,16+/m1/s1
OEXPVULGTKWKEH-ZBFHGGJFSA-N
CSID:137119, http://www.chemspider.com/Chemical-Structure.137119.html (accessed 13:00, 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) = 3.94 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 396.04 (Adapted Stein & Brown method) Melting Pt (deg C): 125.87 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.39E-008 (Modified Grain method) Subcooled liquid VP: 2.42E-007 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): 25.49 log Kow used: 3.94 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.1208 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.12E-007 atm-m3/mole Group Method: 2.18E-008 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.336E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.94 (KowWin est) Log Kaw used: -5.339 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.279 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8762 Biowin2 (Non-Linear Model) : 0.9889 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9880 (weeks ) Biowin4 (Primary Survey Model) : 3.9316 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.9776 Biowin6 (MITI Non-Linear Model): 0.9435 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3629 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): 3.23E-005 Pa (2.42E-007 mm Hg) Log Koa (Koawin est ): 9.279 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.093 Octanol/air (Koa) model: 0.000467 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.771 Mackay model : 0.881 Octanol/air (Koa) model: 0.036 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 19.1014 E-12 cm3/molecule-sec Half-Life = 0.560 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.719 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.826 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 448.1 Log Koc: 2.651 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 = 2.332 (BCF = 214.9) log Kow used: 3.94 (estimated) Volatilization from Water: Henry LC: 2.18E-008 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 4.417E+004 hours (1840 days) Half-Life from Model Lake : 4.82E+005 hours (2.008E+004 days) Removal In Wastewater Treatment: Total removal: 27.40 percent Total biodegradation: 0.30 percent Total sludge adsorption: 27.10 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 0.495 13.4 1000 Water 19.2 360 1000 Soil 78.1 720 1000 Sediment 2.15 3.24e+003 0 Persistence Time: 616 hr
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