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N-Cyclohexyl-2-(11-ethyl-3,3-dimethyl-1-oxo-1,2,3,4,5,11-hexahydro-10H-dibenzo[b,e][1,4]diazepin-10-yl)acetamide
CCC1C2=C(CC(CC2=O)(C)C)Nc3ccccc3N1CC(=O)NC4CCCCC4
InChI=1S/C25H35N3O2/c1-4-20-24-19(14-25(2,3)15-22(24)29)27-18-12-8-9-13-21(18)28(20)16-23(30)26-17-10-6-5-7-11-17/h8-9,12-13,17,20,27H,4-7,10-11,14-16H2,1-3H3,(H,26,30)
WUOISPRLTRMUCX-UHFFFAOYSA-N
CSID:12267191, http://www.chemspider.com/Chemical-Structure.12267191.html (accessed 09:58, May 9, 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) = 5.27 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 585.52 (Adapted Stein & Brown method) Melting Pt (deg C): 252.55 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.85E-013 (Modified Grain method) Subcooled liquid VP: 1.76E-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): 0.08389 log Kow used: 5.27 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.3478 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]: 3.758E-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) : 0.1466 Biowin2 (Non-Linear Model) : 0.0016 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6155 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8902 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1410 Biowin6 (MITI Non-Linear Model): 0.0016 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.1402 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): 2.35E-008 Pa (1.76E-010 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 128 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 = 321.5863 E-12 cm3/molecule-sec Half-Life = 0.033 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 23.947 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 : 1.725E+004 Log Koc: 4.237 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 = 3.360 (BCF = 2291) log Kow used: 5.27 (estimated) Volatilization from Water: Henry LC: 3.76E-012 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 3.153E+008 hours (1.314E+007 days) Half-Life from Model Lake : 3.44E+009 hours (1.433E+008 days) Removal In Wastewater Treatment: Total removal: 84.60 percent Total biodegradation: 0.72 percent Total sludge adsorption: 83.87 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 0.00503 0.798 1000 Water 3.37 4.32e+003 1000 Soil 67.4 8.64e+003 1000 Sediment 29.2 3.89e+004 0 Persistence Time: 6.74e+003 hr
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