Try beta.chemspider
- Double-bond stereo
7,8-Dimethyl-4-({[(2E)-3-phenyl-2-propen-1-yl]sulfanyl}methyl)-2H-chromen-2-one
Cc1ccc2c(cc(=O)oc2c1C)CSC/C=C/c3ccccc3
InChI=1S/C21H20O2S/c1-15-10-11-19-18(13-20(22)23-21(19)16(15)2)14-24-12-6-9-17-7-4-3-5-8-17/h3-11,13H,12,14H2,1-2H3/b9-6+
HFKVHRHZBYUZTQ-RMKNXTFCSA-N
CSID:1588140, http://www.chemspider.com/Chemical-Structure.1588140.html (accessed 02:52, 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) = 5.72 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 487.74 (Adapted Stein & Brown method) Melting Pt (deg C): 187.76 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.11E-009 (Modified Grain method) Subcooled liquid VP: 5.6E-008 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): 0.09814 log Kow used: 5.72 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.010637 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.32E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.007E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.72 (KowWin est) Log Kaw used: -6.468 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.188 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9990 Biowin2 (Non-Linear Model) : 0.9949 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4682 (weeks-months) Biowin4 (Primary Survey Model) : 3.4591 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3128 Biowin6 (MITI Non-Linear Model): 0.0878 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3540 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 7.47E-006 Pa (5.6E-008 mm Hg) Log Koa (Koawin est ): 12.188 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.402 Octanol/air (Koa) model: 0.378 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.936 Mackay model : 0.97 Octanol/air (Koa) model: 0.968 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 111.2409 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 118.8409 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.154 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.080 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 20.474998 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 27.299999 E-17 cm3/molecule-sec [Trans-] Half-Life = 1.343 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1.007 Hrs (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.953 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.22E+005 Log Koc: 5.508 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 = 3.702 (BCF = 5030) log Kow used: 5.72 (estimated) Volatilization from Water: Henry LC: 8.32E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.291E+005 hours (5378 days) Half-Life from Model Lake : 1.408E+006 hours (5.868E+004 days) Removal In Wastewater Treatment: Total removal: 90.50 percent Total biodegradation: 0.76 percent Total sludge adsorption: 89.74 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 0.0176 0.849 1000 Water 5.55 900 1000 Soil 41.6 1.8e+003 1000 Sediment 52.9 8.1e+003 0 Persistence Time: 2.17e+003 hr
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