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- Double-bond stereo
2-Oxocyclohexyl (2E)-3-(2-thienyl)acrylate
c1cc(sc1)/C=C/C(=O)OC2CCCCC2=O
InChI=1S/C13H14O3S/c14-11-5-1-2-6-12(11)16-13(15)8-7-10-4-3-9-17-10/h3-4,7-9,12H,1-2,5-6H2/b8-7+
HDZJVNORYAVHNO-BQYQJAHWSA-N
CSID:4871609, http://www.chemspider.com/Chemical-Structure.4871609.html (accessed 04:41, Jul 6, 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) = 2.90 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 364.29 (Adapted Stein & Brown method) Melting Pt (deg C): 119.93 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.9E-006 (Modified Grain method) Subcooled liquid VP: 6.03E-005 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): 79.08 log Kow used: 2.90 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 753.73 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.11E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.874E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.90 (KowWin est) Log Kaw used: -6.343 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.243 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8094 Biowin2 (Non-Linear Model) : 0.9561 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7637 (weeks ) Biowin4 (Primary Survey Model) : 3.6933 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5573 Biowin6 (MITI Non-Linear Model): 0.4534 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2579 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): 0.00804 Pa (6.03E-005 mm Hg) Log Koa (Koawin est ): 9.243 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000373 Octanol/air (Koa) model: 0.00043 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0133 Mackay model : 0.029 Octanol/air (Koa) model: 0.0332 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 42.7986 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 45.4586 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 2.999 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 2.823 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 1.050000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec [Trans-] Half-Life = 1.091 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.0211 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 285.5 Log Koc: 2.456 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.718E-003 L/mol-sec Kb Half-Life at pH 8: 8.082 years Kb Half-Life at pH 7: 80.815 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.531 (BCF = 33.94) log Kow used: 2.90 (estimated) Volatilization from Water: Henry LC: 1.11E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.345E+004 hours (3477 days) Half-Life from Model Lake : 9.105E+005 hours (3.794E+004 days) Removal In Wastewater Treatment: Total removal: 4.93 percent Total biodegradation: 0.12 percent Total sludge adsorption: 4.81 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 0.139 4.88 1000 Water 19.6 360 1000 Soil 80 720 1000 Sediment 0.272 3.24e+003 0 Persistence Time: 643 hr
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