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N-(1,3-Benzodioxol-5-ylcarbamoyl)-2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-2,5-dioxo-1-imidazolidinyl]acetamide
CC1(C(=O)N(C(=O)N1)CC(=O)NC(=O)Nc2ccc3c(c2)OCO3)c4ccc5c(c4)OCCCO5
InChI=1S/C23H22N4O8/c1-23(13-3-5-15-17(9-13)33-8-2-7-32-15)20(29)27(22(31)26-23)11-19(28)25-21(30)24-14-4-6-16-18(10-14)35-12-34-16/h3-6,9-10H,2,7-8,11-12H2,1H3,(H,26,31)(H2,24,25,28,30)
QHEAOVNNUAYGTQ-UHFFFAOYSA-N
CSID:10977133, http://www.chemspider.com/Chemical-Structure.10977133.html (accessed 07:41, May 11, 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) = -0.58 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 806.73 (Adapted Stein & Brown method) Melting Pt (deg C): 349.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.17E-020 (Modified Grain method) Subcooled liquid VP: 2.14E-016 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): 137.4 log Kow used: -0.58 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 19.645 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.54E-027 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.935E-022 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.58 (KowWin est) Log Kaw used: -24.645 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 24.065 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0979 Biowin2 (Non-Linear Model) : 0.0004 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7829 (months ) Biowin4 (Primary Survey Model) : 3.1301 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0901 Biowin6 (MITI Non-Linear Model): 0.0015 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7628 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): 2.85E-014 Pa (2.14E-016 mm Hg) Log Koa (Koawin est ): 24.065 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.05E+008 Octanol/air (Koa) model: 2.85E+011 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 = 24.5673 E-12 cm3/molecule-sec Half-Life = 0.435 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.225 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 : 12.63 Log Koc: 1.101 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 = 0.500 (BCF = 3.162) log Kow used: -0.58 (estimated) Volatilization from Water: Henry LC: 5.54E-027 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.326E+023 hours (9.692E+021 days) Half-Life from Model Lake : 2.538E+024 hours (1.057E+023 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 8.52e-010 10.4 1000 Water 49.3 1.44e+003 1000 Soil 50.6 2.88e+003 1000 Sediment 0.0961 1.3e+004 0 Persistence Time: 1.17e+003 hr
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