11-(6-Chloro-4-oxo-4H-chromen-3-yl)-3,3,7,8-tetramethyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
Cc1cc2c(cc1C)NC3=C(C(N2)c4coc5ccc(cc5c4=O)Cl)C(=O)CC(C3)(C)C
InChI=1S/C26H25ClN2O3/c1-13-7-18-19(8-14(13)2)29-24(23-20(28-18)10-26(3,4)11-21(23)30)17-12-32-22-6-5-15(27)9-16(22)25(17)31/h5-9,12,24,28-29H,10-11H2,1-4H3
SAMOLXWGCCRQHP-UHFFFAOYSA-N
CSID:2154128, http://www.chemspider.com/Chemical-Structure.2154128.html (accessed 10:27, Apr 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) = 5.06 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 594.38 (Adapted Stein & Brown method) Melting Pt (deg C): 256.68 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.06E-013 (Modified Grain method) Subcooled liquid VP: 1.03E-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): 0.07283 log Kow used: 5.06 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.10807 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Vinyl/Allyl Halides Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : Incomplete Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.482E-012 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) : -0.4534 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3485 (recalcitrant) Biowin4 (Primary Survey Model) : 2.5380 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4564 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.6977 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): 1.37E-008 Pa (1.03E-010 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 218 Octanol/air (Koa) model: not available Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: not available Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 367.1180 E-12 cm3/molecule-sec Half-Life = 0.029 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 20.977 Min Ozone Reaction: OVERALL Ozone Rate Constant = 8.822080 E-17 cm3/molecule-sec Half-Life = 0.130 Days (at 7E11 mol/cm3) Half-Life = 3.118 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 : 4611 Log Koc: 3.664 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 = 3.193 (BCF = 1559) log Kow used: 5.06 (estimated) Volatilization from Water: Henry LC: 2.48E-012 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 4.998E+008 hours (2.083E+007 days) Half-Life from Model Lake : 5.453E+009 hours (2.272E+008 days) Removal In Wastewater Treatment: Total removal: 79.52 percent Total biodegradation: 0.69 percent Total sludge adsorption: 78.83 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 0.0042 0.571 1000 Water 4.09 4.32e+003 1000 Soil 73.2 8.64e+003 1000 Sediment 22.7 3.89e+004 0 Persistence Time: 6.02e+003 hr
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