Try beta.chemspider
11-(3,4-Diethoxyphenyl)-3,3-dimethyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
CCOc1ccc(cc1OCC)C2C3=C(CC(CC3=O)(C)C)Nc4ccccc4N2
InChI=1S/C25H30N2O3/c1-5-29-21-12-11-16(13-22(21)30-6-2)24-23-19(14-25(3,4)15-20(23)28)26-17-9-7-8-10-18(17)27-24/h7-13,24,26-27H,5-6,14-15H2,1-4H3
LBFDXUCESQGGAU-UHFFFAOYSA-N
CSID:2412742, http://www.chemspider.com/Chemical-Structure.2412742.html (accessed 09:41, May 18, 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) = 4.45 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 539.51 (Adapted Stein & Brown method) Melting Pt (deg C): 231.05 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.65E-011 (Modified Grain method) Subcooled liquid VP: 2.71E-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): 0.4391 log Kow used: 4.45 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.016286 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]: 2.010E-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) : 0.1732 Biowin2 (Non-Linear Model) : 0.0140 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6801 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0230 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0491 Biowin6 (MITI Non-Linear Model): 0.0051 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2309 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): 3.61E-007 Pa (2.71E-009 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.3 Octanol/air (Koa) model: not available Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.997 Mackay model : 0.998 Octanol/air (Koa) model: not available Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 206.1520 E-12 cm3/molecule-sec Half-Life = 0.052 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.623 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): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.349E+004 Log Koc: 4.728 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 = 2.729 (BCF = 535.8) log Kow used: 4.45 (estimated) Volatilization from Water: Henry LC: 2.01E-011 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 5.873E+007 hours (2.447E+006 days) Half-Life from Model Lake : 6.407E+008 hours (2.67E+007 days) Removal In Wastewater Treatment: Total removal: 53.37 percent Total biodegradation: 0.50 percent Total sludge adsorption: 52.87 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 0.00564 0.933 1000 Water 4.98 4.32e+003 1000 Soil 88.3 8.64e+003 1000 Sediment 6.71 3.89e+004 0 Persistence Time: 5.76e+003 hr
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