3,3-Dimethyl-10-pentanoyl-11-(3-pyridinyl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
CCCCC(=O)N1c2ccccc2NC3=C(C1c4cccnc4)C(=O)CC(C3)(C)C
InChI=1S/C25H29N3O2/c1-4-5-12-22(30)28-20-11-7-6-10-18(20)27-19-14-25(2,3)15-21(29)23(19)24(28)17-9-8-13-26-16-17/h6-11,13,16,24,27H,4-5,12,14-15H2,1-3H3
VAGMYOPZPBKMIJ-UHFFFAOYSA-N
CSID:2145666, http://www.chemspider.com/Chemical-Structure.2145666.html (accessed 16:41, Mar 28, 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) = 3.71 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 556.79 (Adapted Stein & Brown method) Melting Pt (deg C): 239.13 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.73E-012 (Modified Grain method) Subcooled liquid VP: 9.74E-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): 39.11 log Kow used: 3.71 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.1442 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]: 6.421E-014 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) : 0.3086 Biowin2 (Non-Linear Model) : 0.0197 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9678 (months ) Biowin4 (Primary Survey Model) : 3.4373 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1226 Biowin6 (MITI Non-Linear Model): 0.0035 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5435 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): 1.3E-007 Pa (9.74E-010 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 23.1 Octanol/air (Koa) model: not available Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 0.999 Octanol/air (Koa) model: not available Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 99.5501 E-12 cm3/molecule-sec Half-Life = 0.107 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.289 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): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.589E+005 Log Koc: 5.201 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 = 2.160 (BCF = 144.5) log Kow used: 3.71 (estimated) Volatilization from Water: Henry LC: 6.42E-014 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 1.832E+010 hours (7.631E+008 days) Half-Life from Model Lake : 1.998E+011 hours (8.325E+009 days) Removal In Wastewater Treatment: Total removal: 18.76 percent Total biodegradation: 0.23 percent Total sludge adsorption: 18.53 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 0.000438 1.52 1000 Water 8.92 1.44e+003 1000 Soil 89.8 2.88e+003 1000 Sediment 1.3 1.3e+004 0 Persistence Time: 2.85e+003 hr
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