Try beta.chemspider
- Double-bond stereo
- 1 of 1 defined stereocentres
(6R)-6-[(2Z)-2-Penten-1-yl]-5,6-dihydro-2H-pyran-2-one
CC/C=C\C[C@@H]1CC=CC(=O)O1
InChI=1S/C10H14O2/c1-2-3-4-6-9-7-5-8-10(11)12-9/h3-5,8-9H,2,6-7H2,1H3/b4-3-/t9-/m1/s1
VYPONAGZHAJHGT-ZBJFTSOASA-N
CSID:10175307, http://www.chemspider.com/Chemical-Structure.10175307.html (accessed 06:09, Apr 26, 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) = 2.14 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 289.97 (Adapted Stein & Brown method) Melting Pt (deg C): 18.69 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00332 (Modified Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 958.1 log Kow used: 2.14 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 215.07 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.32E-004 atm-m3/mole Group Method: 1.47E-005 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 7.579E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.14 (KowWin est) Log Kaw used: -2.023 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 4.163 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9510 Biowin2 (Non-Linear Model) : 0.9986 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.2704 (days-weeks ) Biowin4 (Primary Survey Model) : 4.1059 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7175 Biowin6 (MITI Non-Linear Model): 0.7812 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2880 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): 0.443 Pa (0.00332 mm Hg) Log Koa (Koawin est ): 4.163 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.78E-006 Octanol/air (Koa) model: 3.57E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000245 Mackay model : 0.000542 Octanol/air (Koa) model: 2.86E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 75.7750 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 83.3750 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.694 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.539 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 14.137500 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 21.137501 E-17 cm3/molecule-sec [Trans-] Half-Life = 1.945 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1.301 Hrs (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.000393 (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 = 0.946 (BCF = 8.824) log Kow used: 2.14 (estimated) Volatilization from Water: Henry LC: 1.47E-005 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 52.67 hours (2.194 days) Half-Life from Model Lake : 682.6 hours (28.44 days) Removal In Wastewater Treatment: Total removal: 3.19 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.28 percent Total to Air: 0.81 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.241 1.24 1000 Water 31.1 208 1000 Soil 68.5 416 1000 Sediment 0.116 1.87e+003 0 Persistence Time: 259 hr
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