Try beta.chemspider
11-(2-Ethoxy-3-methoxyphenyl)-3,3-dimethyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
CCOc1c(cccc1OC)C2C3=C(CC(CC3=O)(C)C)Nc4ccccc4N2
InChI=1S/C24H28N2O3/c1-5-29-23-15(9-8-12-20(23)28-4)22-21-18(13-24(2,3)14-19(21)27)25-16-10-6-7-11-17(16)26-22/h6-12,22,25-26H,5,13-14H2,1-4H3
QCPDUQHPYMRXQM-UHFFFAOYSA-N
CSID:2412741, http://www.chemspider.com/Chemical-Structure.2412741.html (accessed 08:43, Apr 26, 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) = 3.96 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 527.90 (Adapted Stein & Brown method) Melting Pt (deg C): 225.63 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.79E-011 (Modified Grain method) Subcooled liquid VP: 5.36E-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): 1.409 log Kow used: 3.96 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.054148 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]: 1.389E-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) : 0.1799 Biowin2 (Non-Linear Model) : 0.0170 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7111 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0433 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0568 Biowin6 (MITI Non-Linear Model): 0.0050 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2569 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): 7.15E-007 Pa (5.36E-009 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.2 Octanol/air (Koa) model: not available Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.993 Mackay model : 0.997 Octanol/air (Koa) model: not available Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 200.8082 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.639 Hrs 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): 0.995 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.961E+004 Log Koc: 4.471 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 = 2.351 (BCF = 224.3) log Kow used: 3.96 (estimated) Volatilization from Water: Henry LC: 1.39E-011 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 8.35E+007 hours (3.479E+006 days) Half-Life from Model Lake : 9.109E+008 hours (3.795E+007 days) Removal In Wastewater Treatment: Total removal: 28.27 percent Total biodegradation: 0.31 percent Total sludge adsorption: 27.96 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 0.0036 0.951 1000 Water 4.99 4.32e+003 1000 Soil 93.1 8.64e+003 1000 Sediment 1.93 3.89e+004 0 Persistence Time: 6.25e+003 hr
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