Try beta.chemspider
11-(2-Hydroxy-3-methoxyphenyl)-3-(4-methylphenyl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
Cc1ccc(cc1)C2CC3=C(C(Nc4ccccc4N3)c5cccc(c5O)OC)C(=O)C2
InChI=1S/C27H26N2O3/c1-16-10-12-17(13-11-16)18-14-22-25(23(30)15-18)26(19-6-5-9-24(32-2)27(19)31)29-21-8-4-3-7-20(21)28-22/h3-13,18,26,28-29,31H,14-15H2,1-2H3
XYKAAHIVTFOQNE-UHFFFAOYSA-N
CSID:2211457, http://www.chemspider.com/Chemical-Structure.2211457.html (accessed 18:17, Apr 25, 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) = 4.48 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 606.15 (Adapted Stein & Brown method) Melting Pt (deg C): 262.18 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.82E-015 (Modified Grain method) Subcooled liquid VP: 3.88E-012 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): 0.3118 log Kow used: 4.48 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.10828 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.08E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.768E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.48 (KowWin est) Log Kaw used: -17.683 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.163 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4409 Biowin2 (Non-Linear Model) : 0.0473 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8128 (months ) Biowin4 (Primary Survey Model) : 2.9731 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3427 Biowin6 (MITI Non-Linear Model): 0.0010 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6421 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): 5.17E-010 Pa (3.88E-012 mm Hg) Log Koa (Koawin est ): 22.163 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.8E+003 Octanol/air (Koa) model: 3.57E+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 = 200.9993 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.639 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec Half-Life = 0.155 Days (at 7E11 mol/cm3) Half-Life = 3.720 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 : 9.402E+005 Log Koc: 5.973 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 = 2.751 (BCF = 563) log Kow used: 4.48 (estimated) Volatilization from Water: Henry LC: 5.08E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.38E+016 hours (9.918E+014 days) Half-Life from Model Lake : 2.597E+017 hours (1.082E+016 days) Removal In Wastewater Treatment: Total removal: 54.97 percent Total biodegradation: 0.51 percent Total sludge adsorption: 54.46 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 9.29e-008 0.951 1000 Water 7.72 1.44e+003 1000 Soil 85 2.88e+003 1000 Sediment 7.28 1.3e+004 0 Persistence Time: 3.08e+003 hr
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