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N-Cyclohexyl-1-oxo-11-phenyl-1,2,3,4,5,11-hexahydro-10H-dibenzo[b,e][1,4]diazepine-10-carboxamide
c1ccc(cc1)C2C3=C(CCCC3=O)Nc4ccccc4N2C(=O)NC5CCCCC5
InChI=1S/C26H29N3O2/c30-23-17-9-15-21-24(23)25(18-10-3-1-4-11-18)29(22-16-8-7-14-20(22)28-21)26(31)27-19-12-5-2-6-13-19/h1,3-4,7-8,10-11,14,16,19,25,28H,2,5-6,9,12-13,15,17H2,(H,27,31)
HZNJNWZJSAXXQD-UHFFFAOYSA-N
CSID:12900167, http://www.chemspider.com/Chemical-Structure.12900167.html (accessed 23:35, 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) = 4.90 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 605.44 (Adapted Stein & Brown method) Melting Pt (deg C): 261.85 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.36E-013 (Modified Grain method) Subcooled liquid VP: 5.32E-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): 0.1601 log Kow used: 4.90 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.07544 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Ureas(substituted) Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.65E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.645E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.90 (KowWin est) Log Kaw used: -13.826 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.726 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4509 Biowin2 (Non-Linear Model) : 0.0307 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1455 (months ) Biowin4 (Primary Survey Model) : 3.1225 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3296 Biowin6 (MITI Non-Linear Model): 0.0012 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3619 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): 7.09E-009 Pa (5.32E-011 mm Hg) Log Koa (Koawin est ): 18.726 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 423 Octanol/air (Koa) model: 1.31E+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 = 120.8848 E-12 cm3/molecule-sec Half-Life = 0.088 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.062 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 : 5E+004 Log Koc: 4.699 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 = 3.073 (BCF = 1184) log Kow used: 4.90 (estimated) Volatilization from Water: Henry LC: 3.65E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.27E+012 hours (1.362E+011 days) Half-Life from Model Lake : 3.567E+013 hours (1.486E+012 days) Removal In Wastewater Treatment: Total removal: 74.28 percent Total biodegradation: 0.65 percent Total sludge adsorption: 73.63 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 4.41e-005 1.35 1000 Water 6.53 1.44e+003 1000 Soil 77.5 2.88e+003 1000 Sediment 16 1.3e+004 0 Persistence Time: 3.39e+003 hr
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