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11-(3-Cyclohexen-1-yl)-3,3-dimethyl-10-[2-(4-methyl-1-piperazinyl)-2-oxoethyl]-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
CC1(CC2=C(C(N(c3ccccc3N2)CC(=O)N4CCN(CC4)C)C5CCC=CC5)C(=O)C1)C
InChI=1S/C28H38N4O2/c1-28(2)17-22-26(24(33)18-28)27(20-9-5-4-6-10-20)32(23-12-8-7-11-21(23)29-22)19-25(34)31-15-13-30(3)14-16-31/h4-5,7-8,11-12,20,27,29H,6,9-10,13-19H2,1-3H3
QTYXMLOSGOBYNH-UHFFFAOYSA-N
CSID:12267218, http://www.chemspider.com/Chemical-Structure.12267218.html (accessed 02:44, May 9, 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) = 4.36 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 602.37 (Adapted Stein & Brown method) Melting Pt (deg C): 260.42 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.7E-013 (Modified Grain method) Subcooled liquid VP: 6.4E-011 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): 0.2331 log Kow used: 4.36 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 32.867 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : Incomplete Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.440E-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) : -0.0839 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.2434 (recalcitrant) Biowin4 (Primary Survey Model) : 2.5256 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3813 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -4.6282 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): 8.53E-009 Pa (6.4E-011 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 352 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 = 472.4453 E-12 cm3/molecule-sec Half-Life = 0.023 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 16.301 Min Ozone Reaction: OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec Half-Life = 0.057 Days (at 7E11 mol/cm3) Half-Life = 1.375 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 : 2.966E+005 Log Koc: 5.472 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 = 2.659 (BCF = 456.2) log Kow used: 4.36 (estimated) Volatilization from Water: Henry LC: 4.44E-013 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 2.837E+009 hours (1.182E+008 days) Half-Life from Model Lake : 3.094E+010 hours (1.289E+009 days) Removal In Wastewater Treatment: Total removal: 48.51 percent Total biodegradation: 0.46 percent Total sludge adsorption: 48.05 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 0.00318 0.389 1000 Water 5.55 4.32e+003 1000 Soil 88.4 8.64e+003 1000 Sediment 6 3.89e+004 0 Persistence Time: 5.14e+003 hr
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