Try beta.chemspider
10-Chloro-11b-phenyl-2,3,7,11b-tetrahydro[1,3]oxazolo[3,2-d][1,4]benzodiazepin-6(5H)-one
c1ccc(cc1)C23c4cc(ccc4NC(=O)CN2CCO3)Cl
InChI=1S/C17H15ClN2O2/c18-13-6-7-15-14(10-13)17(12-4-2-1-3-5-12)20(8-9-22-17)11-16(21)19-15/h1-7,10H,8-9,11H2,(H,19,21)
RXBFMQCMKZAQJL-UHFFFAOYSA-N
CSID:184096, http://www.chemspider.com/Chemical-Structure.184096.html (accessed 05:00, Apr 24, 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) = 2.73 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 477.45 (Adapted Stein & Brown method) Melting Pt (deg C): 202.07 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.37E-009 (Modified Grain method) Subcooled liquid VP: 1.01E-007 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): 46.78 log Kow used: 2.73 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6942.1 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Vinyl/Allyl Halides Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.06E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.213E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.73 (KowWin est) Log Kaw used: -10.363 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.093 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0880 Biowin2 (Non-Linear Model) : 0.0020 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8226 (months ) Biowin4 (Primary Survey Model) : 3.0521 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0065 Biowin6 (MITI Non-Linear Model): 0.0042 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.2524 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): 1.35E-005 Pa (1.01E-007 mm Hg) Log Koa (Koawin est ): 13.093 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.223 Octanol/air (Koa) model: 3.04 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.889 Mackay model : 0.947 Octanol/air (Koa) model: 0.996 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 122.7653 E-12 cm3/molecule-sec Half-Life = 0.087 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.046 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.290830 E-17 cm3/molecule-sec Half-Life = 3.940 Days (at 7E11 mol/cm3) Half-Life = 94.571 Hrs Fraction sorbed to airborne particulates (phi): 0.918 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3331 Log Koc: 3.523 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 = 1.403 (BCF = 25.29) log Kow used: 2.73 (estimated) Volatilization from Water: Henry LC: 1.06E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.8E+008 hours (4.083E+007 days) Half-Life from Model Lake : 1.069E+010 hours (4.454E+008 days) Removal In Wastewater Treatment: Total removal: 3.95 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.84 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 7.2e-005 2.05 1000 Water 12.4 1.44e+003 1000 Soil 87.4 2.88e+003 1000 Sediment 0.169 1.3e+004 0 Persistence Time: 2.54e+003 hr
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