11-[4-(Benzyloxy)phenyl]-3,3,7,8-tetramethyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
Cc1cc2c(cc1C)NC3=C(C(N2)c4ccc(cc4)OCc5ccccc5)C(=O)CC(C3)(C)C
InChI=1S/C30H32N2O2/c1-19-14-24-25(15-20(19)2)32-29(28-26(31-24)16-30(3,4)17-27(28)33)22-10-12-23(13-11-22)34-18-21-8-6-5-7-9-21/h5-15,29,31-32H,16-18H2,1-4H3
FKMPCZJWTQXFEK-UHFFFAOYSA-N
CSID:3430736, http://www.chemspider.com/Chemical-Structure.3430736.html (accessed 15:52, 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) = 6.71 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 600.00 (Adapted Stein & Brown method) Melting Pt (deg C): 259.31 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.03E-013 (Modified Grain method) Subcooled liquid VP: 7.38E-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): 0.002673 log Kow used: 6.71 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00014932 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]: 4.523E-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) : 0.2568 Biowin2 (Non-Linear Model) : 0.0147 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5087 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7473 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4210 Biowin6 (MITI Non-Linear Model): 0.0004 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.2162 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): 9.84E-009 Pa (7.38E-011 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 305 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 = 285.7564 E-12 cm3/molecule-sec Half-Life = 0.037 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.950 Min 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): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.331E+006 Log Koc: 6.368 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 = 4.466 (BCF = 2.925e+004) log Kow used: 6.71 (estimated) Volatilization from Water: Henry LC: 4.52E-011 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 2.754E+007 hours (1.148E+006 days) Half-Life from Model Lake : 3.004E+008 hours (1.252E+007 days) Removal In Wastewater Treatment: Total removal: 93.66 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.89 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 0.00324 0.724 1000 Water 0.931 4.32e+003 1000 Soil 41.5 8.64e+003 1000 Sediment 57.5 3.89e+004 0 Persistence Time: 1.03e+004 hr
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