- 1 of 2 defined stereocentres
(3'R)-4-Methyl-3'-phenylspiro[1,4-benzodiazepine-3,2'-oxirane]-2,5(1H,4H)-dione
CN1C(=O)c2ccccc2NC(=O)C13[C@H](O3)c4ccccc4
InChI=1S/C17H14N2O3/c1-19-15(20)12-9-5-6-10-13(12)18-16(21)17(19)14(22-17)11-7-3-2-4-8-11/h2-10,14H,1H3,(H,18,21)/t14-,17?/m1/s1
APLKWZASYUZSBL-XPCCGILXSA-N
CSID:314388, http://www.chemspider.com/Chemical-Structure.314388.html (accessed 09:01, Sep 22, 2023)
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) = 3.52 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 518.02 (Adapted Stein & Brown method) Melting Pt (deg C): 221.02 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.69E-011 (Modified Grain method) Subcooled liquid VP: 9.58E-009 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): 13.11 log Kow used: 3.52 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 447.22 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Epoxides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.39E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.272E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.52 (KowWin est) Log Kaw used: -10.010 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.530 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6245 Biowin2 (Non-Linear Model) : 0.7024 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2416 (months ) Biowin4 (Primary Survey Model) : 3.6757 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2235 Biowin6 (MITI Non-Linear Model): 0.0728 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5783 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): 1.28E-006 Pa (9.58E-009 mm Hg) Log Koa (Koawin est ): 13.530 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.35 Octanol/air (Koa) model: 8.32 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.988 Mackay model : 0.995 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 32.4254 E-12 cm3/molecule-sec Half-Life = 0.330 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.958 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 95.81 Log Koc: 1.981 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Ka (acid-catalyzed) at 25 deg C : 9.406E-009 L/mol-sec [cis-isomer] Total Ka (acid-catalyzed) at 25 deg C : 2.205E-009 L/mol-sec [trans-isomer] Ka Half-Life at pH 7: 2.335E+007 years [cis-isomer] Ka Half-Life at pH 7: 9.961E+007 years [trans-isomer] Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.009 (BCF = 102.1) log Kow used: 3.52 (estimated) Volatilization from Water: Henry LC: 2.39E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.203E+008 hours (1.751E+007 days) Half-Life from Model Lake : 4.585E+009 hours (1.91E+008 days) Removal In Wastewater Treatment: Total removal: 13.49 percent Total biodegradation: 0.19 percent Total sludge adsorption: 13.31 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 0.00155 7.92 1000 Water 9.2 1.44e+003 1000 Soil 90 2.88e+003 1000 Sediment 0.833 1.3e+004 0 Persistence Time: 2.82e+003 hr
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