Try beta.chemspider
2-(4-Methoxyphenyl)-6,8-dimethyl-4-oxo-4H-chromen-3-yl 3-[4-(2-methyl-2-propanyl)phenyl]acrylate
Cc1cc(c2c(c1)c(=O)c(c(o2)c3ccc(cc3)OC)OC(=O)C=Cc4ccc(cc4)C(C)(C)C)C
InChI=1S/C31H30O5/c1-19-17-20(2)28-25(18-19)27(33)30(29(36-28)22-10-14-24(34-6)15-11-22)35-26(32)16-9-21-7-12-23(13-8-21)31(3,4)5/h7-18H,1-6H3
LSHUNIXVPQBVLK-UHFFFAOYSA-N
CSID:4224615, http://www.chemspider.com/Chemical-Structure.4224615.html (accessed 08:03, May 22, 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) = 8.17 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 589.24 (Adapted Stein & Brown method) Melting Pt (deg C): 254.28 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.46E-013 (Modified Grain method) Subcooled liquid VP: 1.41E-010 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): 9.682e-005 log Kow used: 8.17 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.2866e-005 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 : 2.12E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.925E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.17 (KowWin est) Log Kaw used: -9.062 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.232 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8880 Biowin2 (Non-Linear Model) : 0.9761 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7724 (months ) Biowin4 (Primary Survey Model) : 3.2220 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3751 Biowin6 (MITI Non-Linear Model): 0.0418 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5253 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): 1.88E-008 Pa (1.41E-010 mm Hg) Log Koa (Koawin est ): 17.232 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 160 Octanol/air (Koa) model: 4.19E+004 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 = 88.9443 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 91.6043 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 = 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): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7.122E+005 Log Koc: 5.853 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.470E-002 L/mol-sec Kb Half-Life at pH 8: 1.494 years Kb Half-Life at pH 7: 14.945 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.362 (BCF = 230.1) log Kow used: 8.17 (estimated) Volatilization from Water: Henry LC: 2.12E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.067E+007 hours (2.528E+006 days) Half-Life from Model Lake : 6.618E+008 hours (2.758E+007 days) Removal In Wastewater Treatment: Total removal: 94.02 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.24 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 0.012 1.3 1000 Water 1.38 1.44e+003 1000 Soil 30.8 2.88e+003 1000 Sediment 67.8 1.3e+004 0 Persistence Time: 4.78e+003 hr
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