Try beta.chemspider
11-(2-Methoxyphenyl)-3,3-dimethyl-10-[2-oxo-2-(1-piperidinyl)ethyl]-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
CC1(CC2=C(C(N(c3ccccc3N2)CC(=O)N4CCCCC4)c5ccccc5OC)C(=O)C1)C
InChI=1S/C29H35N3O3/c1-29(2)17-22-27(24(33)18-29)28(20-11-5-8-14-25(20)35-3)32(23-13-7-6-12-21(23)30-22)19-26(34)31-15-9-4-10-16-31/h5-8,11-14,28,30H,4,9-10,15-19H2,1-3H3
FBGOYAXOHWSOKK-UHFFFAOYSA-N
CSID:12267207, http://www.chemspider.com/Chemical-Structure.12267207.html (accessed 04:36, 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) = 4.56 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 620.23 (Adapted Stein & Brown method) Melting Pt (deg C): 268.76 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.58E-014 (Modified Grain method) Subcooled liquid VP: 2.18E-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): 0.1359 log Kow used: 4.56 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.16221 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.52E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.100E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.56 (KowWin est) Log Kaw used: -13.987 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.547 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2480 Biowin2 (Non-Linear Model) : 0.0062 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4159 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8749 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1813 Biowin6 (MITI Non-Linear Model): 0.0017 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.4893 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): 2.91E-009 Pa (2.18E-011 mm Hg) Log Koa (Koawin est ): 18.547 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.03E+003 Octanol/air (Koa) model: 8.65E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 307.8069 E-12 cm3/molecule-sec Half-Life = 0.035 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 25.019 Min Ozone Reaction: OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec Half-Life = 0.084 Days (at 7E11 mol/cm3) Half-Life = 2.015 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 : 1.521E+005 Log Koc: 5.182 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 = 2.808 (BCF = 642.3) log Kow used: 4.56 (estimated) Volatilization from Water: Henry LC: 2.52E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.056E+012 hours (2.107E+011 days) Half-Life from Model Lake : 5.516E+013 hours (2.298E+012 days) Removal In Wastewater Treatment: Total removal: 59.15 percent Total biodegradation: 0.55 percent Total sludge adsorption: 58.60 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 3.01e-005 0.59 1000 Water 3.52 4.32e+003 1000 Soil 90.3 8.64e+003 1000 Sediment 6.2 3.89e+004 0 Persistence Time: 8.62e+003 hr
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