Try beta.chemspider
10,11-Dihydrodibenzo[b,f][1,4]oxazepine
c1ccc2c(c1)CNc3ccccc3O2
InChI=1S/C13H11NO/c1-3-7-12-10(5-1)9-14-11-6-2-4-8-13(11)15-12/h1-8,14H,9H2
YUFONPPSLOZSAT-UHFFFAOYSA-N
CSID:563699, http://www.chemspider.com/Chemical-Structure.563699.html (accessed 16:51, Jul 27, 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) = 3.32 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 332.07 (Adapted Stein & Brown method) Melting Pt (deg C): 108.87 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.25E-005 (Modified Grain method) Subcooled liquid VP: 0.00035 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): 5.092 log Kow used: 3.32 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 22.904 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.35E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.676E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.32 (KowWin est) Log Kaw used: -5.863 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.183 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5518 Biowin2 (Non-Linear Model) : 0.6340 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5702 (weeks-months) Biowin4 (Primary Survey Model) : 3.5319 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1729 Biowin6 (MITI Non-Linear Model): 0.0966 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0345 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): 0.0467 Pa (0.00035 mm Hg) Log Koa (Koawin est ): 9.183 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.43E-005 Octanol/air (Koa) model: 0.000374 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00232 Mackay model : 0.00512 Octanol/air (Koa) model: 0.0291 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 57.3387 E-12 cm3/molecule-sec Half-Life = 0.187 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.238 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00372 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4724 Log Koc: 3.674 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 = 1.859 (BCF = 72.28) log Kow used: 3.32 (estimated) Volatilization from Water: Henry LC: 3.35E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.455E+004 hours (1023 days) Half-Life from Model Lake : 2.679E+005 hours (1.116E+004 days) Removal In Wastewater Treatment: Total removal: 9.54 percent Total biodegradation: 0.16 percent Total sludge adsorption: 9.39 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 0.108 4.48 1000 Water 15.6 900 1000 Soil 83.5 1.8e+003 1000 Sediment 0.741 8.1e+003 0 Persistence Time: 1.29e+003 hr
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