4-{4-[4-(2-Pyrimidinyl)-1-piperazinyl]butyl}-1,4-benzoxazepine-3,5(2H,4H)-dione
c1ccc2c(c1)C(=O)N(C(=O)CO2)CCCCN3CCN(CC3)c4ncccn4
InChI=1S/C21H25N5O3/c27-19-16-29-18-7-2-1-6-17(18)20(28)26(19)11-4-3-10-24-12-14-25(15-13-24)21-22-8-5-9-23-21/h1-2,5-9H,3-4,10-16H2
ITTHDTFPCPHJOU-UHFFFAOYSA-N
CSID:116104, http://www.chemspider.com/Chemical-Structure.116104.html (accessed 04:15, Mar 28, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 1.57 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 612.23 (Adapted Stein & Brown method) Melting Pt (deg C): 265.02 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.25E-014 (Modified Grain method) Subcooled liquid VP: 3.53E-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): 149.3 log Kow used: 1.57 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 792.21 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.27E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.875E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.57 (KowWin est) Log Kaw used: -12.667 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.237 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2807 Biowin2 (Non-Linear Model) : 0.0081 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7575 (months ) Biowin4 (Primary Survey Model) : 2.7783 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0850 Biowin6 (MITI Non-Linear Model): 0.0040 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.2997 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): 4.71E-009 Pa (3.53E-011 mm Hg) Log Koa (Koawin est ): 14.237 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 637 Octanol/air (Koa) model: 42.4 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 = 183.1197 E-12 cm3/molecule-sec Half-Life = 0.058 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.701 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 1104 Log Koc: 3.043 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 = 0.508 (BCF = 3.222) log Kow used: 1.57 (estimated) Volatilization from Water: Henry LC: 5.27E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.209E+011 hours (9.205E+009 days) Half-Life from Model Lake : 2.41E+012 hours (1.004E+011 days) Removal In Wastewater Treatment: Total removal: 2.00 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.90 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 0.00209 1.4 1000 Water 33.3 1.44e+003 1000 Soil 66.7 2.88e+003 1000 Sediment 0.0891 1.3e+004 0 Persistence Time: 1.51e+003 hr
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