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11-(2-Furyl)-10-hexanoyl-3-phenyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
CCCCCC(=O)N1c2ccccc2NC3=C(C1c4ccco4)C(=O)CC(C3)c5ccccc5
InChI=1S/C29H30N2O3/c1-2-3-5-16-27(33)31-24-14-9-8-13-22(24)30-23-18-21(20-11-6-4-7-12-20)19-25(32)28(23)29(31)26-15-10-17-34-26/h4,6-15,17,21,29-30H,2-3,5,16,18-19H2,1H3
DIBOZPIMPHUNRQ-UHFFFAOYSA-N
CSID:2744926, http://www.chemspider.com/Chemical-Structure.2744926.html (accessed 22:28, May 26, 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) = 5.53 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 609.88 (Adapted Stein & Brown method) Melting Pt (deg C): 263.92 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.81E-014 (Modified Grain method) Subcooled liquid VP: 4.07E-011 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): 0.02658 log Kow used: 5.53 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0029869 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: 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]: 2.208E-012 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) : 0.8056 Biowin2 (Non-Linear Model) : 0.7512 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2285 (months ) Biowin4 (Primary Survey Model) : 3.4722 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2369 Biowin6 (MITI Non-Linear Model): 0.0027 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.9101 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): 5.43E-009 Pa (4.07E-011 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 553 Octanol/air (Koa) model: not available Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: not available Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 209.7677 E-12 cm3/molecule-sec Half-Life = 0.051 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.612 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 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 : 2.525E+006 Log Koc: 6.402 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 = 3.556 (BCF = 3594) log Kow used: 5.53 (estimated) Volatilization from Water: Henry LC: 2.21E-012 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 5.655E+008 hours (2.356E+007 days) Half-Life from Model Lake : 6.169E+009 hours (2.57E+008 days) Removal In Wastewater Treatment: Total removal: 88.65 percent Total biodegradation: 0.75 percent Total sludge adsorption: 87.90 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 0.0133 0.921 1000 Water 5.13 1.44e+003 1000 Soil 48.3 2.88e+003 1000 Sediment 46.5 1.3e+004 0 Persistence Time: 3.05e+003 hr
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