Try beta.chemspider
7-Chloro-2-(2-chlorobenzyl)-1-(4-hydroxy-3-methoxyphenyl)-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione
COc1cc(ccc1O)C2c3c(=O)c4cc(ccc4oc3C(=O)N2Cc5ccccc5Cl)Cl
InChI=1S/C25H17Cl2NO5/c1-32-20-10-13(6-8-18(20)29)22-21-23(30)16-11-15(26)7-9-19(16)33-24(21)25(31)28(22)12-14-4-2-3-5-17(14)27/h2-11,22,29H,12H2,1H3
INVFGWRQNLCGCB-UHFFFAOYSA-N
CSID:4239584, http://www.chemspider.com/Chemical-Structure.4239584.html (accessed 00:21, May 18, 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) = 4.40 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 647.21 (Adapted Stein & Brown method) Melting Pt (deg C): 281.36 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.82E-016 (Modified Grain method) Subcooled liquid VP: 2.61E-013 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): 0.1616 log Kow used: 4.40 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.10826 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Vinyl/Allyl Ketones Vinyl/Allyl Ethers Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.02E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.500E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.40 (KowWin est) Log Kaw used: -17.908 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.308 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7497 Biowin2 (Non-Linear Model) : 0.4433 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5835 (recalcitrant) Biowin4 (Primary Survey Model) : 3.1983 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0058 Biowin6 (MITI Non-Linear Model): 0.0036 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4996 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): 3.48E-011 Pa (2.61E-013 mm Hg) Log Koa (Koawin est ): 22.308 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.62E+004 Octanol/air (Koa) model: 4.99E+009 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 = 80.8812 E-12 cm3/molecule-sec Half-Life = 0.132 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.587 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 Reaction With Nitrate Radicals May Be Important! 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 : 2.991E+005 Log Koc: 5.476 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 = 1.850 (BCF = 70.77) log Kow used: 4.40 (estimated) Volatilization from Water: Henry LC: 3.02E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.258E+016 hours (1.774E+015 days) Half-Life from Model Lake : 4.645E+017 hours (1.935E+016 days) Removal In Wastewater Treatment: Total removal: 50.68 percent Total biodegradation: 0.48 percent Total sludge adsorption: 50.20 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 3.34e-007 1.92 1000 Water 3.68 4.32e+003 1000 Soil 91.9 8.64e+003 1000 Sediment 4.38 3.89e+004 0 Persistence Time: 8.47e+003 hr
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