Try beta.chemspider
1-(4-Ethylphenyl)-2-[2-(4-methoxyphenyl)ethyl]-5,7-dimethyl-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione
CCc1ccc(cc1)C2c3c(=O)c4cc(cc(c4oc3C(=O)N2CCc5ccc(cc5)OC)C)C
InChI=1S/C30H29NO4/c1-5-20-6-10-22(11-7-20)26-25-27(32)24-17-18(2)16-19(3)28(24)35-29(25)30(33)31(26)15-14-21-8-12-23(34-4)13-9-21/h6-13,16-17,26H,5,14-15H2,1-4H3
BMPMPAKLMVBXIV-UHFFFAOYSA-N
CSID:4080452, http://www.chemspider.com/Chemical-Structure.4080452.html (accessed 22:33, 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) = 6.47 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 632.99 (Adapted Stein & Brown method) Melting Pt (deg C): 274.72 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.78E-014 (Modified Grain method) Subcooled liquid VP: 1.01E-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): 0.003415 log Kow used: 6.47 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00019996 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Vinyl/Allyl Ethers Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.25E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.207E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.47 (KowWin est) Log Kaw used: -13.292 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.762 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2244 Biowin2 (Non-Linear Model) : 0.9956 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6736 (recalcitrant) Biowin4 (Primary Survey Model) : 3.2365 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0501 Biowin6 (MITI Non-Linear Model): 0.0133 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8091 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): 1.35E-009 Pa (1.01E-011 mm Hg) Log Koa (Koawin est ): 19.762 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.23E+003 Octanol/air (Koa) model: 1.42E+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 = 78.5016 E-12 cm3/molecule-sec Half-Life = 0.136 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.635 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 5.687500 E-17 cm3/molecule-sec Half-Life = 0.201 Days (at 7E11 mol/cm3) Half-Life = 4.836 Hrs 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 : 1.044E+006 Log Koc: 6.019 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 = 3.445 (BCF = 2785) log Kow used: 6.47 (estimated) Volatilization from Water: Henry LC: 1.25E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.013E+012 hours (4.22E+010 days) Half-Life from Model Lake : 1.105E+013 hours (4.604E+011 days) Removal In Wastewater Treatment: Total removal: 93.39 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.62 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 0.000202 1.95 1000 Water 0.827 4.32e+003 1000 Soil 55.4 8.64e+003 1000 Sediment 43.8 3.89e+004 0 Persistence Time: 1.4e+004 hr
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