Try beta.chemspider
1-(3-Chlorophenyl)-2-[3-(dimethylamino)propyl]-6-methoxy-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione
CN(C)CCCN1C(c2c(=O)c3ccc(cc3oc2C1=O)OC)c4cccc(c4)Cl
InChI=1S/C23H23ClN2O4/c1-25(2)10-5-11-26-20(14-6-4-7-15(24)12-14)19-21(27)17-9-8-16(29-3)13-18(17)30-22(19)23(26)28/h4,6-9,12-13,20H,5,10-11H2,1-3H3
GEZFZWRRYYDGDJ-UHFFFAOYSA-N
CSID:4153336, http://www.chemspider.com/Chemical-Structure.4153336.html (accessed 06:16, Apr 27, 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) = 2.97 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 567.22 (Adapted Stein & Brown method) Melting Pt (deg C): 244.00 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.22E-012 (Modified Grain method) Subcooled liquid VP: 5.24E-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): 6 log Kow used: 2.97 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.8603 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Vinyl/Allyl Ketones Vinyl/Allyl Ethers Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : Incomplete Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.078E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Can Not Estimate (can not calculate HenryLC) Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6374 Biowin2 (Non-Linear Model) : 0.3643 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6014 (recalcitrant) Biowin4 (Primary Survey Model) : 3.1159 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1955 Biowin6 (MITI Non-Linear Model): 0.0173 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.0404 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): 6.99E-008 Pa (5.24E-010 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 42.9 Octanol/air (Koa) model: not available Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: not available Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 319.7320 E-12 cm3/molecule-sec Half-Life = 0.033 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 24.086 Min 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 : 2.063E+004 Log Koc: 4.315 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 = 0.750 (BCF = 5.629) log Kow used: 2.97 (estimated) Volatilization from Water: Henry LC: 2.08E-013 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 5.821E+009 hours (2.425E+008 days) Half-Life from Model Lake : 6.35E+010 hours (2.646E+009 days) Removal In Wastewater Treatment: Total removal: 5.44 percent Total biodegradation: 0.12 percent Total sludge adsorption: 5.32 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 0.00108 0.689 1000 Water 7.41 4.32e+003 1000 Soil 92.4 8.64e+003 1000 Sediment 0.194 3.89e+004 0 Persistence Time: 5.84e+003 hr
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