- Double-bond stereo
3-{(2E)-3-[4-(Dimethylamino)phenyl]-2-propenoyl}-4-hydroxy-2H-chromen-2-one
CN(C)c1ccc(cc1)/C=C/C(=O)c2c(c3ccccc3oc2=O)O
InChI=1S/C20H17NO4/c1-21(2)14-10-7-13(8-11-14)9-12-16(22)18-19(23)15-5-3-4-6-17(15)25-20(18)24/h3-12,23H,1-2H3/b12-9+
RGEZPZWWPVZCIT-FMIVXFBMSA-N
CSID:20125100, http://www.chemspider.com/Chemical-Structure.20125100.html (accessed 06:29, Mar 29, 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) = 1.50 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 524.32 (Adapted Stein & Brown method) Melting Pt (deg C): 218.58 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.88E-013 (Modified Grain method) Subcooled liquid VP: 3.35E-011 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): 396.6 log Kow used: 1.50 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 10.563 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Vinyl/Allyl Ketones Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.42E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.204E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.50 (KowWin est) Log Kaw used: -12.236 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.736 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7224 Biowin2 (Non-Linear Model) : 0.6831 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4810 (weeks-months) Biowin4 (Primary Survey Model) : 3.4121 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3292 Biowin6 (MITI Non-Linear Model): 0.0478 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3816 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): 4.47E-009 Pa (3.35E-011 mm Hg) Log Koa (Koawin est ): 13.736 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 672 Octanol/air (Koa) model: 13.4 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 350.2289 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 352.8889 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 21.989 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 21.823 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 2.670000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 3.720000 E-17 cm3/molecule-sec [Trans-] Half-Life = 618.067 Min (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 443.612 Min (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 34.74 Log Koc: 1.541 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 = 0.456 (BCF = 2.855) log Kow used: 1.50 (estimated) Volatilization from Water: Henry LC: 1.42E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.551E+010 hours (3.146E+009 days) Half-Life from Model Lake : 8.237E+011 hours (3.432E+010 days) Removal In Wastewater Treatment: Total removal: 1.97 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.88 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 0.00543 0.684 1000 Water 33.8 900 1000 Soil 66.1 1.8e+003 1000 Sediment 0.0854 8.1e+003 0 Persistence Time: 1.1e+003 hr
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