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10-{2-[4-(2-Hydroxyethyl)-1-piperazinyl]-2-oxoethyl}-3,3,11-trimethyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
CC1C2=C(CC(CC2=O)(C)C)Nc3ccccc3N1CC(=O)N4CCN(CC4)CCO
InChI=1S/C24H34N4O3/c1-17-23-19(14-24(2,3)15-21(23)30)25-18-6-4-5-7-20(18)28(17)16-22(31)27-10-8-26(9-11-27)12-13-29/h4-7,17,25,29H,8-16H2,1-3H3
DBVYVQWTHDGOHM-UHFFFAOYSA-N
CSID:12900117, http://www.chemspider.com/Chemical-Structure.12900117.html (accessed 20:05, Apr 24, 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) = 1.33 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 592.72 (Adapted Stein & Brown method) Melting Pt (deg C): 255.91 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.53E-016 (Modified Grain method) Subcooled liquid VP: 2.49E-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): 151.7 log Kow used: 1.33 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 43679 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines 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-018 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) : 0.0920 Biowin2 (Non-Linear Model) : 0.0004 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4831 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7072 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0980 Biowin6 (MITI Non-Linear Model): 0.0016 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.9758 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): 3.32E-011 Pa (2.49E-013 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.04E+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 = 406.2882 E-12 cm3/molecule-sec Half-Life = 0.026 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 18.955 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 : 1371 Log Koc: 3.137 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 = -0.323 (BCF = 0.4758) log Kow used: 1.33 (estimated) Volatilization from Water: Henry LC: 2.79E-018 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 4.34E+014 hours (1.808E+013 days) Half-Life from Model Lake : 4.735E+015 hours (1.973E+014 days) Removal In Wastewater Treatment: Total removal: 1.93 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.84 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 0.000124 0.632 1000 Water 41.4 4.32e+003 1000 Soil 58.5 8.64e+003 1000 Sediment 0.0995 3.89e+004 0 Persistence Time: 1.89e+003 hr
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