Try beta.chemspider
- 2 of 2 defined stereocentres
(3S,3'R)-3'-(3-Hydroxyphenyl)-4-methylspiro[1,4-benzodiazepine-3,2'-oxirane]-2,5(1H,4H)-dione
CN1C(=O)c2ccccc2NC(=O)[C@@]13[C@H](O3)c4cccc(c4)O
InChI=1S/C17H14N2O4/c1-19-15(21)12-7-2-3-8-13(12)18-16(22)17(19)14(23-17)10-5-4-6-11(20)9-10/h2-9,14,20H,1H3,(H,18,22)/t14-,17+/m1/s1
BDDNYDPRCCDQQJ-PBHICJAKSA-N
CSID:17614391, http://www.chemspider.com/Chemical-Structure.17614391.html (accessed 15:01, Apr 23, 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) = 3.04 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 552.85 (Adapted Stein & Brown method) Melting Pt (deg C): 237.29 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.27E-013 (Modified Grain method) Subcooled liquid VP: 1.23E-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): 103.3 log Kow used: 3.04 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 13403 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Epoxides Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.49E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.478E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.04 (KowWin est) Log Kaw used: -13.992 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.032 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6046 Biowin2 (Non-Linear Model) : 0.4356 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2406 (months ) Biowin4 (Primary Survey Model) : 3.6874 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2319 Biowin6 (MITI Non-Linear Model): 0.0668 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6204 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): 1.64E-008 Pa (1.23E-010 mm Hg) Log Koa (Koawin est ): 17.032 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 183 Octanol/air (Koa) model: 2.64E+004 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 = 107.0073 E-12 cm3/molecule-sec Half-Life = 0.100 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.199 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! 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 : 155.2 Log Koc: 2.191 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 = 1.639 (BCF = 43.59) log Kow used: 3.04 (estimated) Volatilization from Water: Henry LC: 2.49E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.142E+012 hours (1.726E+011 days) Half-Life from Model Lake : 4.519E+013 hours (1.883E+012 days) Removal In Wastewater Treatment: Total removal: 6.04 percent Total biodegradation: 0.13 percent Total sludge adsorption: 5.92 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 1.44e-005 2.4 1000 Water 10.5 1.44e+003 1000 Soil 89.2 2.88e+003 1000 Sediment 0.29 1.3e+004 0 Persistence Time: 2.7e+003 hr
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