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3-[4-(3-Chlorophenyl)-1-piperazinyl]-6-phenylpyridazine
c1ccc(cc1)c2ccc(nn2)N3CCN(CC3)c4cccc(c4)Cl
InChI=1S/C20H19ClN4/c21-17-7-4-8-18(15-17)24-11-13-25(14-12-24)20-10-9-19(22-23-20)16-5-2-1-3-6-16/h1-10,15H,11-14H2
DPTDSVPQFSKLAR-UHFFFAOYSA-N
CSID:21366719, http://www.chemspider.com/Chemical-Structure.21366719.html (accessed 13:00, May 4, 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) = 5.10 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 518.85 (Adapted Stein & Brown method) Melting Pt (deg C): 221.40 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.25E-011 (Modified Grain method) Subcooled liquid VP: 9.13E-009 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): 0.2703 log Kow used: 5.10 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 18.551 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.77E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.238E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.10 (KowWin est) Log Kaw used: -10.140 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.240 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1157 Biowin2 (Non-Linear Model) : 0.0013 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7296 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6051 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3258 Biowin6 (MITI Non-Linear Model): 0.0007 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.0275 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): 1.22E-006 Pa (9.13E-009 mm Hg) Log Koa (Koawin est ): 15.240 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.46 Octanol/air (Koa) model: 427 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.989 Mackay model : 0.995 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 161.5691 E-12 cm3/molecule-sec Half-Life = 0.066 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.794 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8.335E+004 Log Koc: 4.921 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 = 3.227 (BCF = 1686) log Kow used: 5.10 (estimated) Volatilization from Water: Henry LC: 1.77E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.196E+008 hours (2.582E+007 days) Half-Life from Model Lake : 6.759E+009 hours (2.816E+008 days) Removal In Wastewater Treatment: Total removal: 80.63 percent Total biodegradation: 0.70 percent Total sludge adsorption: 79.94 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 0.000343 1.59 1000 Water 2.77 4.32e+003 1000 Soil 80.5 8.64e+003 1000 Sediment 16.7 3.89e+004 0 Persistence Time: 9.57e+003 hr
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