- Double-bond stereo
6-[(2Z)-2-Penten-1-yl]tetrahydro-2H-pyran-2-one
CC/C=C\CC1CCCC(=O)O1
InChI=1S/C10H16O2/c1-2-3-4-6-9-7-5-8-10(11)12-9/h3-4,9H,2,5-8H2,1H3/b4-3-
XPPALVZZCMPTIV-ARJAWSKDSA-N
CSID:4509494, http://www.chemspider.com/Chemical-Structure.4509494.html (accessed 22:15, Apr 19, 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) = 2.35 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 287.95 (Adapted Stein & Brown method) Melting Pt (deg C): 17.72 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00369 (Modified Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 614.3 log Kow used: 2.35 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 254.3 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.94E-004 atm-m3/mole Group Method: 6.29E-005 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.330E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.35 (KowWin est) Log Kaw used: -1.695 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 4.045 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9501 Biowin2 (Non-Linear Model) : 0.9986 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.2659 (days-weeks ) Biowin4 (Primary Survey Model) : 4.1030 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7386 Biowin6 (MITI Non-Linear Model): 0.8362 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1950 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): 0.492 Pa (0.00369 mm Hg) Log Koa (Koawin est ): 4.045 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.1E-006 Octanol/air (Koa) model: 2.72E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00022 Mackay model : 0.000488 Octanol/air (Koa) model: 2.18E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 66.5284 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 74.1284 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.929 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.731 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 13.000000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec [Trans-] Half-Life = 2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer] Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.000354 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 258.4 Log Koc: 2.412 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 = 1.111 (BCF = 12.92) log Kow used: 2.35 (estimated) Volatilization from Water: Henry LC: 6.29E-005 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 13.4 hours Half-Life from Model Lake : 254.9 hours (10.62 days) Removal In Wastewater Treatment: Total removal: 5.87 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.57 percent Total to Air: 3.20 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.303 1.37 1000 Water 29 208 1000 Soil 70.6 416 1000 Sediment 0.139 1.87e+003 0 Persistence Time: 250 hr
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