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10-(Cyclopropylcarbonyl)-3-(3,4-dimethoxyphenyl)-11-(3-pyridinyl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
COc1ccc(cc1OC)C2CC3=C(C(N(c4ccccc4N3)C(=O)C5CC5)c6cccnc6)C(=O)C2
InChI=1S/C30H29N3O4/c1-36-26-12-11-19(16-27(26)37-2)21-14-23-28(25(34)15-21)29(20-6-5-13-31-17-20)33(30(35)18-9-10-18)24-8-4-3-7-22(24)32-23/h3-8,11-13,16-18,21,29,32H,9-10,14-15H2,1-2H3
BUHHCAPCQHGITF-UHFFFAOYSA-N
CSID:2214489, http://www.chemspider.com/Chemical-Structure.2214489.html (accessed 22:46, May 17, 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) = 3.45 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 661.54 (Adapted Stein & Brown method) Melting Pt (deg C): 288.06 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.13E-015 (Modified Grain method) Subcooled liquid VP: 1.77E-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): 17.41 log Kow used: 3.45 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.22909 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.06E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.978E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.45 (KowWin est) Log Kaw used: -19.482 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.932 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6588 Biowin2 (Non-Linear Model) : 0.4350 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4871 (recalcitrant) Biowin4 (Primary Survey Model) : 3.2745 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1555 Biowin6 (MITI Non-Linear Model): 0.0017 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1022 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): 2.36E-010 Pa (1.77E-012 mm Hg) Log Koa (Koawin est ): 22.932 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.27E+004 Octanol/air (Koa) model: 2.1E+010 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 = 147.8766 E-12 cm3/molecule-sec Half-Life = 0.072 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.868 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 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 : 7.386E+005 Log Koc: 5.868 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 = 1.953 (BCF = 89.73) log Kow used: 3.45 (estimated) Volatilization from Water: Henry LC: 8.06E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.617E+018 hours (6.738E+016 days) Half-Life from Model Lake : 1.764E+019 hours (7.35E+017 days) Removal In Wastewater Treatment: Total removal: 11.94 percent Total biodegradation: 0.17 percent Total sludge adsorption: 11.77 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 1.55e-009 1.18 1000 Water 4.93 4.32e+003 1000 Soil 94.6 8.64e+003 1000 Sediment 0.467 3.89e+004 0 Persistence Time: 7.5e+003 hr
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