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- Double-bond stereo
N-(3-Methyl-1-phenyl-1H-pyrazol-5-yl)-6-{4-[(2E)-3-phenyl-2-propen-1-yl]-1-piperazinyl}-3-pyridazinamine
Cc1cc(n(n1)c2ccccc2)Nc3ccc(nn3)N4CCN(CC4)C/C=C/c5ccccc5
InChI=1S/C27H29N7/c1-22-21-27(34(31-22)24-12-6-3-7-13-24)28-25-14-15-26(30-29-25)33-19-17-32(18-20-33)16-8-11-23-9-4-2-5-10-23/h2-15,21H,16-20H2,1H3,(H,28,29)/b11-8+
FWXAOZWNNFQIIY-DHZHZOJOSA-N
CSID:10914409, http://www.chemspider.com/Chemical-Structure.10914409.html (accessed 11:32, May 21, 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) = 5.57 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 645.08 (Adapted Stein & Brown method) Melting Pt (deg C): 280.37 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.27E-015 (Modified Grain method) Subcooled liquid VP: 4.83E-012 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): 0.2617 log Kow used: 5.57 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 201.24 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.17E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.651E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.57 (KowWin est) Log Kaw used: -19.768 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 25.338 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1991 Biowin2 (Non-Linear Model) : 0.0038 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5259 (recalcitrant) Biowin4 (Primary Survey Model) : 2.4531 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.6697 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.3686 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): 6.44E-010 Pa (4.83E-012 mm Hg) Log Koa (Koawin est ): 25.338 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.66E+003 Octanol/air (Koa) model: 5.35E+012 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 373.9583 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 381.5583 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 20.594 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 20.183 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 6.825000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec [Trans-] Half-Life = 241.793 Min (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 120.897 Min (at 7E11 mol/cm3) [Trans-isomer] 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 : 1.576E+006 Log Koc: 6.197 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 = 3.586 (BCF = 3853) log Kow used: 5.57 (estimated) Volatilization from Water: Henry LC: 4.17E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.984E+018 hours (1.243E+017 days) Half-Life from Model Lake : 3.255E+019 hours (1.356E+018 days) Removal In Wastewater Treatment: Total removal: 89.10 percent Total biodegradation: 0.75 percent Total sludge adsorption: 88.35 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 1.84e-010 0.586 1000 Water 1.84 4.32e+003 1000 Soil 69.2 8.64e+003 1000 Sediment 29 3.89e+004 0 Persistence Time: 1.14e+004 hr
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