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2-(11-Ethyl-3,3-dimethyl-1-oxo-1,2,3,4,5,11-hexahydro-10H-dibenzo[b,e][1,4]diazepin-10-yl)-N-[2-(1H-imidazol-4-yl)ethyl]acetamide
CCC1C2=C(CC(CC2=O)(C)C)Nc3ccccc3N1CC(=O)NCCc4c[nH]cn4
InChI=1S/C24H31N5O2/c1-4-19-23-18(11-24(2,3)12-21(23)30)28-17-7-5-6-8-20(17)29(19)14-22(31)26-10-9-16-13-25-15-27-16/h5-8,13,15,19,28H,4,9-12,14H2,1-3H3,(H,25,27)(H,26,31)
SLLNQSLHRLPHFJ-UHFFFAOYSA-N
CSID:12267230, http://www.chemspider.com/Chemical-Structure.12267230.html (accessed 02:08, May 22, 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) = 3.27 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 694.36 (Adapted Stein & Brown method) Melting Pt (deg C): 303.39 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.83E-016 (Modified Grain method) Subcooled liquid VP: 2.36E-013 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): 3.643 log Kow used: 3.27 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 30.708 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : Incomplete Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.786E-017 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) : 0.1956 Biowin2 (Non-Linear Model) : 0.0024 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5142 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8044 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2775 Biowin6 (MITI Non-Linear Model): 0.0007 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.8663 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): 3.15E-011 Pa (2.36E-013 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.53E+004 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 = 308.3464 E-12 cm3/molecule-sec Half-Life = 0.035 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 24.976 Min 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 : 1.72E+004 Log Koc: 4.236 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 = 1.816 (BCF = 65.47) log Kow used: 3.27 (estimated) Volatilization from Water: Henry LC: 2.79E-017 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 4.314E+013 hours (1.798E+012 days) Half-Life from Model Lake : 4.707E+014 hours (1.961E+013 days) Removal In Wastewater Treatment: Total removal: 8.76 percent Total biodegradation: 0.15 percent Total sludge adsorption: 8.62 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 0.000439 0.833 1000 Water 5.62 4.32e+003 1000 Soil 94.1 8.64e+003 1000 Sediment 0.323 3.89e+004 0 Persistence Time: 6.92e+003 hr
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