- Charge
1-(8-Chloro-5H-dibenzo[b,e][1,4]diazepin-11-yl)-4-methylpiperazinediium
C[NH+]1CC[NH+](CC1)C2=Nc3cc(ccc3Nc4c2cccc4)Cl
InChI=1S/C18H19ClN4/c1-22-8-10-23(11-9-22)18-14-4-2-3-5-15(14)20-16-7-6-13(19)12-17(16)21-18/h2-7,12,20H,8-11H2,1H3/p+2
QZUDBNBUXVUHMW-UHFFFAOYSA-P
CSID:21234301, http://www.chemspider.com/Chemical-Structure.21234301.html (accessed 10:38, 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) = 2.84 Log Kow (Exper. database match) = 3.23 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 449.83 (Adapted Stein & Brown method) Melting Pt (deg C): 189.16 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.12E-008 (Modified Grain method) MP (exp database): 183-184 deg C Subcooled liquid VP: 4.96E-007 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): 11.76 log Kow used: 3.23 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2697.9 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.29E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.096E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.23 (exp database) Log Kaw used: -12.420 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.650 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0295 Biowin2 (Non-Linear Model) : 0.0004 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8806 (months ) Biowin4 (Primary Survey Model) : 2.8145 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3597 Biowin6 (MITI Non-Linear Model): 0.0006 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.1465 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): 6.61E-005 Pa (4.96E-007 mm Hg) Log Koa (Koawin est ): 15.650 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0454 Octanol/air (Koa) model: 1.1E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.621 Mackay model : 0.784 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 376.0009 E-12 cm3/molecule-sec Half-Life = 0.028 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 20.482 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.702 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.144E+005 Log Koc: 5.058 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 = 1.787 (BCF = 61.25) log Kow used: 3.23 (expkow database) Volatilization from Water: Henry LC: 9.29E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.139E+011 hours (4.747E+009 days) Half-Life from Model Lake : 1.243E+012 hours (5.179E+010 days) Removal In Wastewater Treatment: Total removal: 8.20 percent Total biodegradation: 0.14 percent Total sludge adsorption: 8.05 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 1.34e-007 0.683 1000 Water 9.83 1.44e+003 1000 Soil 89.7 2.88e+003 1000 Sediment 0.43 1.3e+004 0 Persistence Time: 2.76e+003 hr
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