Try beta.chemspider
- Double-bond stereo
(2Z)-3-Oxo-2-(3-pyridinylmethylene)-2,3-dihydro-1-benzofuran-6-yl (2E)-3-phenylacrylate
c1ccc(cc1)/C=C/C(=O)Oc2ccc3c(c2)O/C(=C\c4cccnc4)/C3=O
InChI=1S/C23H15NO4/c25-22(11-8-16-5-2-1-3-6-16)27-18-9-10-19-20(14-18)28-21(23(19)26)13-17-7-4-12-24-15-17/h1-15H/b11-8+,21-13-
LIBNOBPQOZJNGI-NNLIIISGSA-N
CSID:1385859, http://www.chemspider.com/Chemical-Structure.1385859.html (accessed 09:18, Jul 25, 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) = 3.90 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 513.96 (Adapted Stein & Brown method) Melting Pt (deg C): 219.12 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.03E-010 (Modified Grain method) Subcooled liquid VP: 1.22E-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): 2.206 log Kow used: 3.90 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.6532 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Vinyl/Allyl Ketones Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.51E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.269E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.90 (KowWin est) Log Kaw used: -11.410 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.310 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8581 Biowin2 (Non-Linear Model) : 0.9781 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2503 (weeks-months) Biowin4 (Primary Survey Model) : 3.5848 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3536 Biowin6 (MITI Non-Linear Model): 0.0781 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2876 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): 1.63E-006 Pa (1.22E-008 mm Hg) Log Koa (Koawin est ): 15.310 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.84 Octanol/air (Koa) model: 501 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.985 Mackay model : 0.993 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 72.5532 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 75.2132 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.769 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.707 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 11.550000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 12.600000 E-17 cm3/molecule-sec [Trans-] Half-Life = 2.381 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 2.183 Hrs (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.989 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.025E+004 Log Koc: 4.701 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.690E-001 L/mol-sec Kb Half-Life at pH 8: 11.992 days Kb Half-Life at pH 7: 119.917 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.463 (BCF = 29.06) log Kow used: 3.90 (estimated) Volatilization from Water: Henry LC: 9.51E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.183E+010 hours (4.93E+008 days) Half-Life from Model Lake : 1.291E+011 hours (5.378E+009 days) Removal In Wastewater Treatment: Total removal: 25.72 percent Total biodegradation: 0.29 percent Total sludge adsorption: 25.43 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 7.32e-005 1.42 1000 Water 11.1 900 1000 Soil 86.9 1.8e+003 1000 Sediment 2.07 8.1e+003 0 Persistence Time: 1.88e+003 hr
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