Try beta.chemspider
- Double-bond stereo
3,4-Dimethyl-7-{[(2E)-3-phenyl-2-propen-1-yl]oxy}-2H-chromen-2-one
Cc1c(c(=O)oc2c1ccc(c2)OC/C=C/c3ccccc3)C
InChI=1S/C20H18O3/c1-14-15(2)20(21)23-19-13-17(10-11-18(14)19)22-12-6-9-16-7-4-3-5-8-16/h3-11,13H,12H2,1-2H3/b9-6+
JSZCZPUJFPDZEI-RMKNXTFCSA-N
CSID:1501140, http://www.chemspider.com/Chemical-Structure.1501140.html (accessed 08:08, 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) = 5.16 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 453.94 (Adapted Stein & Brown method) Melting Pt (deg C): 177.88 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.01E-008 (Modified Grain method) Subcooled liquid VP: 3.92E-007 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): 0.439 log Kow used: 5.16 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.1058 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Methacrylates Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.94E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.274E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.16 (KowWin est) Log Kaw used: -5.615 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.775 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0359 Biowin2 (Non-Linear Model) : 0.9989 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6262 (weeks-months) Biowin4 (Primary Survey Model) : 3.7167 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4680 Biowin6 (MITI Non-Linear Model): 0.2567 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3605 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): 5.23E-005 Pa (3.92E-007 mm Hg) Log Koa (Koawin est ): 10.775 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0574 Octanol/air (Koa) model: 0.0146 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.675 Mackay model : 0.821 Octanol/air (Koa) model: 0.539 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 123.5532 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 131.1532 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.039 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.979 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 95.549995 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 102.375000 E-17 cm3/molecule-sec [Trans-] Half-Life = 0.288 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 0.269 Hrs (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.748 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.971E+004 Log Koc: 4.599 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 = 3.276 (BCF = 1887) log Kow used: 5.16 (estimated) Volatilization from Water: Henry LC: 5.94E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.725E+004 hours (718.9 days) Half-Life from Model Lake : 1.884E+005 hours (7849 days) Removal In Wastewater Treatment: Total removal: 82.17 percent Total biodegradation: 0.71 percent Total sludge adsorption: 81.46 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 0.00776 0.253 1000 Water 10.3 900 1000 Soil 56.7 1.8e+003 1000 Sediment 33 8.1e+003 0 Persistence Time: 1.54e+003 hr
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