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2,4-Bis(4-methyl-1-piperazinyl)-3-propylidene-3H-1,5-benzodiazepine
N\2=C(/N1CCN(C)CC1)\C(=C\CC)C(=N/c3ccccc/23)\N4CCN(C)CC4
InChI=1S/C22H32N6/c1-4-7-18-21(27-14-10-25(2)11-15-27)23-19-8-5-6-9-20(19)24-22(18)28-16-12-26(3)13-17-28/h5-9H,4,10-17H2,1-3H3
HYCIJULLAUJCAC-UHFFFAOYSA-N
CSID:8424715, http://www.chemspider.com/Chemical-Structure.8424715.html (accessed 04:30, Apr 30, 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) = 1.60 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 491.60 (Adapted Stein & Brown method) Melting Pt (deg C): 208.68 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.04E-010 (Modified Grain method) Subcooled liquid VP: 4.47E-008 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): 1757 log Kow used: 1.60 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.13E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.436E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.60 (KowWin est) Log Kaw used: -15.478 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.078 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1559 Biowin2 (Non-Linear Model) : 0.0011 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8486 (months ) Biowin4 (Primary Survey Model) : 2.7227 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3421 Biowin6 (MITI Non-Linear Model): 0.0007 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.9417 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): 5.96E-006 Pa (4.47E-008 mm Hg) Log Koa (Koawin est ): 17.078 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.503 Octanol/air (Koa) model: 2.94E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.948 Mackay model : 0.976 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 441.3496 E-12 cm3/molecule-sec Half-Life = 0.024 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 17.449 Min Ozone Reaction: OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec Half-Life = 1.007 Days (at 7E11 mol/cm3) Half-Life = 24.179 Hrs Fraction sorbed to airborne particulates (phi): 0.962 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.466E+006 Log Koc: 6.392 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 = 0.535 (BCF = 3.425) log Kow used: 1.60 (estimated) Volatilization from Water: Henry LC: 8.13E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.405E+014 hours (5.853E+012 days) Half-Life from Model Lake : 1.533E+015 hours (6.386E+013 days) Removal In Wastewater Treatment: Total removal: 2.01 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.91 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 2.01e-009 0.568 1000 Water 32.4 1.44e+003 1000 Soil 67.5 2.88e+003 1000 Sediment 0.0884 1.3e+004 0 Persistence Time: 1.56e+003 hr
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