Try beta.chemspider
- Double-bond stereo
(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) (E)-3-(4-ethoxyphenyl)prop-2-enoate
CCOc1ccc(cc1)/C=C/C(=O)Oc2ccc3c(c2)oc(=O)c4c3CCC4
InChI=1S/C23H20O5/c1-2-26-16-9-6-15(7-10-16)8-13-22(24)27-17-11-12-19-18-4-3-5-20(18)23(25)28-21(19)14-17/h6-14H,2-5H2,1H3/b13-8+
YEVPRVIEGJTJOD-MDWZMJQESA-N
CSID:1004676, http://www.chemspider.com/Chemical-Structure.1004676.html (accessed 01:12, 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) = 5.82 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 520.26 (Adapted Stein & Brown method) Melting Pt (deg C): 220.43 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.86E-011 (Modified Grain method) Subcooled liquid VP: 8.4E-009 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): 0.04593 log Kow used: 5.82 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.065212 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.23E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.397E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.82 (KowWin est) Log Kaw used: -8.040 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.860 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0486 Biowin2 (Non-Linear Model) : 0.9997 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5896 (weeks-months) Biowin4 (Primary Survey Model) : 3.8397 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6539 Biowin6 (MITI Non-Linear Model): 0.4827 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1291 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): 1.12E-006 Pa (8.4E-009 mm Hg) Log Koa (Koawin est ): 13.860 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.68 Octanol/air (Koa) model: 17.8 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.99 Mackay model : 0.995 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 88.9552 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 91.6152 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.443 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.401 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 89.775002 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 90.824997 E-17 cm3/molecule-sec [Trans-] Half-Life = 0.306 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 0.303 Hrs (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.098E+004 Log Koc: 4.613 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 = 3.780 (BCF = 6032) log Kow used: 5.82 (estimated) Volatilization from Water: Henry LC: 2.23E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.094E+006 hours (2.122E+005 days) Half-Life from Model Lake : 5.557E+007 hours (2.315E+006 days) Removal In Wastewater Treatment: Total removal: 91.21 percent Total biodegradation: 0.76 percent Total sludge adsorption: 90.45 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 0.00559 0.277 1000 Water 4.96 900 1000 Soil 39.3 1.8e+003 1000 Sediment 55.8 8.1e+003 0 Persistence Time: 2.28e+003 hr
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