Try beta.chemspider
8-Chloro-11-(4-methyl-1-piperazinyl)-10H-dibenzo[b,e][1,4]diazepine
CN1CCN(CC1)C2=c3ccccc3=Nc4ccc(cc4N2)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/h2-7,12,21H,8-11H2,1H3
ZUXABONWMNSFBN-UHFFFAOYSA-N
CSID:2716, http://www.chemspider.com/Chemical-Structure.2716.html (accessed 20:39, Apr 26, 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) = 3.22 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 440.70 (Adapted Stein & Brown method) Melting Pt (deg C): 184.90 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.79E-008 (Modified Grain method) Subcooled liquid VP: 8.36E-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): 15.16 log Kow used: 3.22 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 14781 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Vinyl/Allyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.66E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.078E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.22 (KowWin est) Log Kaw used: -8.168 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.388 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2239 Biowin2 (Non-Linear Model) : 0.0011 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8186 (months ) Biowin4 (Primary Survey Model) : 2.7429 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2728 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.2253 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): 0.000111 Pa (8.36E-007 mm Hg) Log Koa (Koawin est ): 11.388 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0269 Octanol/air (Koa) model: 0.06 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.493 Mackay model : 0.683 Octanol/air (Koa) model: 0.828 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 423.9397 E-12 cm3/molecule-sec Half-Life = 0.025 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 18.166 Min Ozone Reaction: OVERALL Ozone Rate Constant = 1.275830 E-17 cm3/molecule-sec Half-Life = 0.898 Days (at 7E11 mol/cm3) Half-Life = 21.558 Hrs Fraction sorbed to airborne particulates (phi): 0.588 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.343E+005 Log Koc: 5.370 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 = 1.780 (BCF = 60.22) log Kow used: 3.22 (estimated) Volatilization from Water: Henry LC: 1.66E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.376E+006 hours (2.657E+005 days) Half-Life from Model Lake : 6.956E+007 hours (2.898E+006 days) Removal In Wastewater Treatment: Total removal: 8.06 percent Total biodegradation: 0.14 percent Total sludge adsorption: 7.92 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 0.00172 0.589 1000 Water 10.4 1.44e+003 1000 Soil 89.2 2.88e+003 1000 Sediment 0.443 1.3e+004 0 Persistence Time: 2.57e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight