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2-(11-Ethyl-3,3-dimethyl-1-oxo-1,2,3,4,5,11-hexahydro-10H-dibenzo[b,e][1,4]diazepin-10-yl)-N-[2-(1H-indol-3-yl)ethyl]acetamide
CCC1C2=C(CC(CC2=O)(C)C)Nc3ccccc3N1CC(=O)NCCc4c[nH]c5c4cccc5
InChI=1S/C29H34N4O2/c1-4-24-28-23(15-29(2,3)16-26(28)34)32-22-11-7-8-12-25(22)33(24)18-27(35)30-14-13-19-17-31-21-10-6-5-9-20(19)21/h5-12,17,24,31-32H,4,13-16,18H2,1-3H3,(H,30,35)
BQSKTLCOJWIOED-UHFFFAOYSA-N
CSID:12267196, http://www.chemspider.com/Chemical-Structure.12267196.html (accessed 21:27, Jul 1, 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) = 5.26 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 700.89 (Adapted Stein & Brown method) Melting Pt (deg C): 306.44 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.12E-016 (Modified Grain method) Subcooled liquid VP: 1.58E-013 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): 0.03526 log Kow used: 5.26 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.083383 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]: 1.967E-015 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) : 0.1722 Biowin2 (Non-Linear Model) : 0.0012 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4058 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7336 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3988 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.1526 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): 2.11E-011 Pa (1.58E-013 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.42E+005 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 = 508.3464 E-12 cm3/molecule-sec Half-Life = 0.021 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 15.149 Min Ozone Reaction: No Ozone Reaction Estimation 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 : 1.799E+006 Log Koc: 6.255 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 = 3.353 (BCF = 2255) log Kow used: 5.26 (estimated) Volatilization from Water: Henry LC: 1.97E-015 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 6.457E+011 hours (2.691E+010 days) Half-Life from Model Lake : 7.044E+012 hours (2.935E+011 days) Removal In Wastewater Treatment: Total removal: 84.40 percent Total biodegradation: 0.72 percent Total sludge adsorption: 83.67 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 0.00335 0.505 1000 Water 3.44 4.32e+003 1000 Soil 67.3 8.64e+003 1000 Sediment 29.3 3.89e+004 0 Persistence Time: 6.61e+003 hr
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