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N-(4-Chlorobenzyl)-2-(3,3,11-trimethyl-1-oxo-1,2,3,4,5,11-hexahydro-10H-dibenzo[b,e][1,4]diazepin-10-yl)acetamide
CC1C2=C(CC(CC2=O)(C)C)Nc3ccccc3N1CC(=O)NCc4ccc(cc4)Cl
InChI=1S/C25H28ClN3O2/c1-16-24-20(12-25(2,3)13-22(24)30)28-19-6-4-5-7-21(19)29(16)15-23(31)27-14-17-8-10-18(26)11-9-17/h4-11,16,28H,12-15H2,1-3H3,(H,27,31)
YMSWQBHFSRXDER-UHFFFAOYSA-N
CSID:12267179, http://www.chemspider.com/Chemical-Structure.12267179.html (accessed 14:28, Jun 14, 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) = 4.86 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 613.58 (Adapted Stein & Brown method) Melting Pt (deg C): 265.66 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.47E-014 (Modified Grain method) Subcooled liquid VP: 3.26E-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): 0.1244 log Kow used: 4.86 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.66897 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]: 3.460E-013 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) : -0.0493 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3461 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6839 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4026 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.3969 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): 4.35E-009 Pa (3.26E-011 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 690 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 = 288.9844 E-12 cm3/molecule-sec Half-Life = 0.037 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.649 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 : 1.33E+005 Log Koc: 5.124 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 = 3.046 (BCF = 1110) log Kow used: 4.86 (estimated) Volatilization from Water: Henry LC: 3.46E-013 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 3.541E+009 hours (1.475E+008 days) Half-Life from Model Lake : 3.863E+010 hours (1.609E+009 days) Removal In Wastewater Treatment: Total removal: 72.78 percent Total biodegradation: 0.64 percent Total sludge adsorption: 72.13 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 0.00579 0.888 1000 Water 4.4 4.32e+003 1000 Soil 80 8.64e+003 1000 Sediment 15.6 3.89e+004 0 Persistence Time: 5.99e+003 hr
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