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3-Phenyl-2,3,4,5-tetrahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
c1ccc(cc1)C2CC3=C(C=Nc4ccccc4N3)C(=O)C2
InChI=1S/C19H16N2O/c22-19-11-14(13-6-2-1-3-7-13)10-18-15(19)12-20-16-8-4-5-9-17(16)21-18/h1-9,12,14,21H,10-11H2
AVZHPRSGDWHVBF-UHFFFAOYSA-N
CSID:2253279, http://www.chemspider.com/Chemical-Structure.2253279.html (accessed 14:50, May 21, 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) = 3.13 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 445.51 (Adapted Stein & Brown method) Melting Pt (deg C): 187.15 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.28E-008 (Modified Grain method) Subcooled liquid VP: 6.35E-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): 30.75 log Kow used: 3.13 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.0398 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : Incomplete Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.579E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Can Not Estimate (can not calculate HenryLC) Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5661 Biowin2 (Non-Linear Model) : 0.2555 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3517 (weeks-months) Biowin4 (Primary Survey Model) : 3.2375 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0696 Biowin6 (MITI Non-Linear Model): 0.0109 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7563 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): 8.47E-005 Pa (6.35E-007 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0354 Octanol/air (Koa) model: not available Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.561 Mackay model : 0.739 Octanol/air (Koa) model: not available Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 124.0776 E-12 cm3/molecule-sec Half-Life = 0.086 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.034 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec Half-Life = 0.155 Days (at 7E11 mol/cm3) Half-Life = 3.720 Hrs Fraction sorbed to airborne particulates (phi): 0.65 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.668E+004 Log Koc: 4.222 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 = 1.706 (BCF = 50.86) log Kow used: 3.13 (estimated) Volatilization from Water: Henry LC: 1.58E-010 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 6.295E+006 hours (2.623E+005 days) Half-Life from Model Lake : 6.867E+007 hours (2.861E+006 days) Removal In Wastewater Treatment: Total removal: 6.96 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.83 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 0.00311 1.33 1000 Water 12.7 900 1000 Soil 86.9 1.8e+003 1000 Sediment 0.389 8.1e+003 0 Persistence Time: 1.73e+003 hr
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