- Double-bond stereo
- 1 of 1 defined stereocentres
(6R)-6-[(1Z)-1-Hepten-1-yl]-5,6-dihydro-2H-pyran-2-one
O=C\1O[C@@H](\C=C/CCCCC)C/C=C/1
InChI=1S/C12H18O2/c1-2-3-4-5-6-8-11-9-7-10-12(13)14-11/h6-8,10-11H,2-5,9H2,1H3/b8-6-/t11-/m0/s1
DSPGZXFLJQTNDA-JYKYSHPRSA-N
CSID:8528070, http://www.chemspider.com/Chemical-Structure.8528070.html (accessed 05:12, Apr 18, 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) = 3.12 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 318.74 (Adapted Stein & Brown method) Melting Pt (deg C): 15.63 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000717 (Modified Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 101.4 log Kow used: 3.12 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 21.197 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.08E-004 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.808E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.12 (KowWin est) Log Kaw used: -1.778 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 4.898 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9377 Biowin2 (Non-Linear Model) : 0.9979 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.2084 (weeks ) Biowin4 (Primary Survey Model) : 4.0655 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7329 Biowin6 (MITI Non-Linear Model): 0.7895 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3399 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): 0.0956 Pa (0.000717 mm Hg) Log Koa (Koawin est ): 4.898 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.14E-005 Octanol/air (Koa) model: 1.94E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00113 Mackay model : 0.0025 Octanol/air (Koa) model: 1.55E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 77.9378 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 85.5378 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.647 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.501 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): 0.00182 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 878.9 Log Koc: 2.944 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 = 1.702 (BCF = 50.34) log Kow used: 3.12 (estimated) Volatilization from Water: Henry LC: 0.000408 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.422 hours Half-Life from Model Lake : 154.2 hours (6.425 days) Removal In Wastewater Treatment: Total removal: 20.96 percent Total biodegradation: 0.12 percent Total sludge adsorption: 6.16 percent Total to Air: 14.68 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.225 1.22 1000 Water 20 360 1000 Soil 79.4 720 1000 Sediment 0.419 3.24e+003 0 Persistence Time: 378 hr
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