N-[2-(11-Methoxy-6,7-dihydro-5H-indolo[2,1-a][2]benzazepin-13-yl)ethyl]butanamide
CCCC(=O)NCCc1c2cc(ccc2n3c1-c4ccccc4CCC3)OC
InChI=1S/C24H28N2O2/c1-3-7-23(27)25-14-13-20-21-16-18(28-2)11-12-22(21)26-15-6-9-17-8-4-5-10-19(17)24(20)26/h4-5,8,10-12,16H,3,6-7,9,13-15H2,1-2H3,(H,25,27)
SPIFQXPRSJKRAO-UHFFFAOYSA-N
CSID:4470718, http://www.chemspider.com/Chemical-Structure.4470718.html (accessed 05:39, Mar 29, 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) = 5.86 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 575.98 (Adapted Stein & Brown method) Melting Pt (deg C): 248.09 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.17E-012 (Modified Grain method) Subcooled liquid VP: 3.11E-010 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): 0.003252 log Kow used: 5.86 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.033782 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.77E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.782E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.86 (KowWin est) Log Kaw used: -11.710 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.570 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0197 Biowin2 (Non-Linear Model) : 0.9772 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1051 (months ) Biowin4 (Primary Survey Model) : 3.4500 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0486 Biowin6 (MITI Non-Linear Model): 0.0231 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7866 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): 4.15E-008 Pa (3.11E-010 mm Hg) Log Koa (Koawin est ): 17.570 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 72.3 Octanol/air (Koa) model: 9.12E+004 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 = 224.6976 E-12 cm3/molecule-sec Half-Life = 0.048 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.571 Hrs 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 : 2.198E+006 Log Koc: 6.342 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 = 3.816 (BCF = 6546) log Kow used: 5.86 (estimated) Volatilization from Water: Henry LC: 4.77E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.382E+010 hours (9.924E+008 days) Half-Life from Model Lake : 2.598E+011 hours (1.083E+010 days) Removal In Wastewater Treatment: Total removal: 91.45 percent Total biodegradation: 0.76 percent Total sludge adsorption: 90.69 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 0.000599 1.14 1000 Water 2.8 1.44e+003 1000 Soil 52.3 2.88e+003 1000 Sediment 44.9 1.3e+004 0 Persistence Time: 4.9e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight