Try beta.chemspider
- Double-bond stereo
- 1 of 1 defined stereocentres
(6S)-3-[(10E)-10-Dodecenoyl]-4,6-dimethyl-5,6-dihydro-2H-pyran-2-one
O=C1O[C@@H](C)CC(=C1/C(=O)CCCCCCCC/C=C/C)/C
InChI=1S/C19H30O3/c1-4-5-6-7-8-9-10-11-12-13-17(20)18-15(2)14-16(3)22-19(18)21/h4-5,16H,6-14H2,1-3H3/b5-4+/t16-/m0/s1
LDTOSUNDGREUIH-APHBUQMISA-N
CSID:8239310, http://www.chemspider.com/Chemical-Structure.8239310.html (accessed 03:50, Jun 2, 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) = 4.91 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 422.66 (Adapted Stein & Brown method) Melting Pt (deg C): 145.63 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.39E-007 (Modified Grain method) Subcooled liquid VP: 2.32E-006 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): 0.7238 log Kow used: 4.91 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.069813 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.42E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.744E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.91 (KowWin est) Log Kaw used: -4.463 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.373 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8911 Biowin2 (Non-Linear Model) : 0.9841 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9380 (weeks ) Biowin4 (Primary Survey Model) : 3.8814 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7030 Biowin6 (MITI Non-Linear Model): 0.6495 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0399 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): 0.000309 Pa (2.32E-006 mm Hg) Log Koa (Koawin est ): 9.373 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0097 Octanol/air (Koa) model: 0.000579 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.259 Mackay model : 0.437 Octanol/air (Koa) model: 0.0443 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 110.0121 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 117.6121 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.167 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.091 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 20.393749 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 27.393749 E-17 cm3/molecule-sec [Trans-] Half-Life = 1.349 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1.004 Hrs (at 7E11 mol/cm3) [Trans-isomer] Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.348 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4792 Log Koc: 3.681 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 = 2.079 (BCF = 120.1) log Kow used: 4.91 (estimated) Volatilization from Water: Henry LC: 8.42E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1219 hours (50.79 days) Half-Life from Model Lake : 1.345E+004 hours (560.2 days) Removal In Wastewater Treatment: Total removal: 74.65 percent Total biodegradation: 0.66 percent Total sludge adsorption: 73.99 percent Total to Air: 0.01 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0722 0.855 1000 Water 19 360 1000 Soil 63 720 1000 Sediment 17.9 3.24e+003 0 Persistence Time: 556 hr
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