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- Double-bond stereo
3-[(2-Methoxyethyl)carbamoyl]-2-oxo-2H-chromen-7-yl (2E)-3-(3-nitrophenyl)acrylate
COCCNC(=O)c1cc2ccc(cc2oc1=O)OC(=O)/C=C/c3cccc(c3)[N+](=O)[O-]
InChI=1S/C22H18N2O8/c1-30-10-9-23-21(26)18-12-15-6-7-17(13-19(15)32-22(18)27)31-20(25)8-5-14-3-2-4-16(11-14)24(28)29/h2-8,11-13H,9-10H2,1H3,(H,23,26)/b8-5+
CJLBBALKTKJQPK-VMPITWQZSA-N
CSID:12130598, http://www.chemspider.com/Chemical-Structure.12130598.html (accessed 22:27, May 21, 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) = 1.84 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 656.23 (Adapted Stein & Brown method) Melting Pt (deg C): 285.58 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.17E-015 (Modified Grain method) Subcooled liquid VP: 2.45E-012 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): 19.11 log Kow used: 1.84 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 130.08 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.54E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.569E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.84 (KowWin est) Log Kaw used: -17.984 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.824 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4449 Biowin2 (Non-Linear Model) : 0.8450 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2783 (weeks-months) Biowin4 (Primary Survey Model) : 3.7605 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2112 Biowin6 (MITI Non-Linear Model): 0.0063 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7756 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): 3.27E-010 Pa (2.45E-012 mm Hg) Log Koa (Koawin est ): 19.824 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.18E+003 Octanol/air (Koa) model: 1.64E+007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 59.3045 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 61.9645 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 2.164 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 2.071 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 3.150000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 4.200000 E-17 cm3/molecule-sec [Trans-] Half-Life = 8.731 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 6.549 Hrs (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 : 2214 Log Koc: 3.345 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 = 0.720 (BCF = 5.249) log Kow used: 1.84 (estimated) Volatilization from Water: Henry LC: 2.54E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.826E+016 hours (2.011E+015 days) Half-Life from Model Lake : 5.265E+017 hours (2.194E+016 days) Removal In Wastewater Treatment: Total removal: 2.12 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.03 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 1.94e-007 2.89 1000 Water 26.1 900 1000 Soil 73.8 1.8e+003 1000 Sediment 0.0849 8.1e+003 0 Persistence Time: 1.34e+003 hr
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