Try beta.chemspider
3,3,7,8-Tetramethyl-11-(6-methyl-4-oxo-4H-chromen-3-yl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
Cc1ccc2c(c1)c(=O)c(co2)C3C4=C(CC(CC4=O)(C)C)Nc5cc(c(cc5N3)C)C
InChI=1S/C27H28N2O3/c1-14-6-7-23-17(8-14)26(31)18(13-32-23)25-24-21(11-27(4,5)12-22(24)30)28-19-9-15(2)16(3)10-20(19)29-25/h6-10,13,25,28-29H,11-12H2,1-5H3
LXUSMDMQPSEYKW-UHFFFAOYSA-N
CSID:2166135, http://www.chemspider.com/Chemical-Structure.2166135.html (accessed 12:21, May 2, 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) = 5.52 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 592.99 (Adapted Stein & Brown method) Melting Pt (deg C): 256.04 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.39E-013 (Modified Grain method) Subcooled liquid VP: 1.12E-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): 0.03936 log Kow used: 5.52 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0056039 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones 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]: 4.856E-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) : 0.2017 Biowin2 (Non-Linear Model) : 0.0039 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4425 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6864 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1554 Biowin6 (MITI Non-Linear Model): 0.0009 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.6853 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): 1.49E-008 Pa (1.12E-010 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 201 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 = 310.6100 E-12 cm3/molecule-sec Half-Life = 0.034 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 24.794 Min Ozone Reaction: OVERALL Ozone Rate Constant = 13.081249 E-17 cm3/molecule-sec Half-Life = 0.088 Days (at 7E11 mol/cm3) Half-Life = 2.103 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 : 3.178E+004 Log Koc: 4.502 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 = 2.710 (BCF = 512.4) log Kow used: 5.52 (estimated) Volatilization from Water: Henry LC: 4.86E-012 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 2.496E+008 hours (1.04E+007 days) Half-Life from Model Lake : 2.723E+009 hours (1.134E+008 days) Removal In Wastewater Treatment: Total removal: 88.53 percent Total biodegradation: 0.75 percent Total sludge adsorption: 87.78 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 0.00363 0.593 1000 Water 2.68 4.32e+003 1000 Soil 59 8.64e+003 1000 Sediment 38.3 3.89e+004 0 Persistence Time: 7.37e+003 hr
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