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10-(Cyclohexylcarbonyl)-11-(2-methoxyphenyl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
COc1ccccc1C2C3=C(CCCC3=O)Nc4ccccc4N2C(=O)C5CCCCC5
InChI=1S/C27H30N2O3/c1-32-24-17-8-5-12-19(24)26-25-21(14-9-16-23(25)30)28-20-13-6-7-15-22(20)29(26)27(31)18-10-3-2-4-11-18/h5-8,12-13,15,17-18,26,28H,2-4,9-11,14,16H2,1H3
GDZACYRSGQJUCA-UHFFFAOYSA-N
CSID:12900174, http://www.chemspider.com/Chemical-Structure.12900174.html (accessed 14:47, Jul 6, 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) = 4.91 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 589.66 (Adapted Stein & Brown method) Melting Pt (deg C): 254.48 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.32E-013 (Modified Grain method) Subcooled liquid VP: 1.37E-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): 0.1269 log Kow used: 4.91 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.061569 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 : 3.02E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.929E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.91 (KowWin est) Log Kaw used: -13.908 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.818 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6577 Biowin2 (Non-Linear Model) : 0.3716 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9779 (months ) Biowin4 (Primary Survey Model) : 3.3785 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0602 Biowin6 (MITI Non-Linear Model): 0.0062 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.9541 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): 1.83E-008 Pa (1.37E-010 mm Hg) Log Koa (Koawin est ): 18.818 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 164 Octanol/air (Koa) model: 1.61E+006 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 = 138.2682 E-12 cm3/molecule-sec Half-Life = 0.077 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.928 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 : 1.723E+005 Log Koc: 5.236 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 = 3.080 (BCF = 1202) log Kow used: 4.91 (estimated) Volatilization from Water: Henry LC: 3.02E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.023E+012 hours (1.676E+011 days) Half-Life from Model Lake : 4.388E+013 hours (1.829E+012 days) Removal In Wastewater Treatment: Total removal: 74.65 percent Total biodegradation: 0.66 percent Total sludge adsorption: 73.99 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 1.36e-005 1.24 1000 Water 6.49 1.44e+003 1000 Soil 77.2 2.88e+003 1000 Sediment 16.3 1.3e+004 0 Persistence Time: 3.4e+003 hr
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