11-Ethyl-3,3-dimethyl-10-[2-oxo-2-(1-piperidinyl)ethyl]-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
CCC1C2=C(CC(CC2=O)(C)C)Nc3ccccc3N1CC(=O)N4CCCCC4
InChI=1S/C24H33N3O2/c1-4-19-23-18(14-24(2,3)15-21(23)28)25-17-10-6-7-11-20(17)27(19)16-22(29)26-12-8-5-9-13-26/h6-7,10-11,19,25H,4-5,8-9,12-16H2,1-3H3
BRLWVABCSOBCIZ-UHFFFAOYSA-N
CSID:12267199, http://www.chemspider.com/Chemical-Structure.12267199.html (accessed 21:41, Apr 18, 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) = 4.58 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 535.71 (Adapted Stein & Brown method) Melting Pt (deg C): 229.28 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.16E-011 (Modified Grain method) Subcooled liquid VP: 3.39E-009 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): 0.404 log Kow used: 4.58 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7.3582 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : Incomplete Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.783E-011 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) : 0.1533 Biowin2 (Non-Linear Model) : 0.0020 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6465 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9104 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1117 Biowin6 (MITI Non-Linear Model): 0.0027 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.1797 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): 4.52E-007 Pa (3.39E-009 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.64 Octanol/air (Koa) model: not available Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.996 Mackay model : 0.998 Octanol/air (Koa) model: not available Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 325.6469 E-12 cm3/molecule-sec Half-Life = 0.033 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 23.649 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.578E+004 Log Koc: 4.554 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 = 2.823 (BCF = 665.1) log Kow used: 4.58 (estimated) Volatilization from Water: Henry LC: 2.78E-011 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 4.185E+007 hours (1.744E+006 days) Half-Life from Model Lake : 4.565E+008 hours (1.902E+007 days) Removal In Wastewater Treatment: Total removal: 60.17 percent Total biodegradation: 0.55 percent Total sludge adsorption: 59.61 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 0.00511 0.788 1000 Water 4.89 4.32e+003 1000 Soil 86.1 8.64e+003 1000 Sediment 9.02 3.89e+004 0 Persistence Time: 5.73e+003 hr
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