Try beta.chemspider
[1-(3,4-Dimethyl-2-phenyl-2H-pyrazolo[3,4-d]pyridazin-7-yl)-4-piperidinyl](4-phenyl-1-piperazinyl)methanone
Cc1c2c(n(nc2c(nn1)N3CCC(CC3)C(=O)N4CCN(CC4)c5ccccc5)c6ccccc6)C
InChI=1S/C29H33N7O/c1-21-26-22(2)36(25-11-7-4-8-12-25)32-27(26)28(31-30-21)34-15-13-23(14-16-34)29(37)35-19-17-33(18-20-35)24-9-5-3-6-10-24/h3-12,23H,13-20H2,1-2H3
FZAQGPGCXREFLS-UHFFFAOYSA-N
CSID:20374071, http://www.chemspider.com/Chemical-Structure.20374071.html (accessed 23:55, 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) = 4.76 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 712.80 (Adapted Stein & Brown method) Melting Pt (deg C): 312.00 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.54E-017 (Modified Grain method) Subcooled liquid VP: 7.57E-014 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): 0.06559 log Kow used: 4.76 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 27.698 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.94E-024 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.514E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.76 (KowWin est) Log Kaw used: -21.547 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 26.307 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6767 Biowin2 (Non-Linear Model) : 0.2628 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4344 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6348 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4700 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -4.0636 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): 1.01E-011 Pa (7.57E-014 mm Hg) Log Koa (Koawin est ): 26.307 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.97E+005 Octanol/air (Koa) model: 4.98E+013 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 = 428.5326 E-12 cm3/molecule-sec Half-Life = 0.025 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 17.971 Min Ozone Reaction: No Ozone Reaction Estimation 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 : 9.606E+005 Log Koc: 5.983 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 = 2.966 (BCF = 925.1) log Kow used: 4.76 (estimated) Volatilization from Water: Henry LC: 6.94E-024 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.878E+020 hours (7.826E+018 days) Half-Life from Model Lake : 2.049E+021 hours (8.537E+019 days) Removal In Wastewater Treatment: Total removal: 68.67 percent Total biodegradation: 0.61 percent Total sludge adsorption: 68.06 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 3.04e-010 0.599 1000 Water 3.27 4.32e+003 1000 Soil 87.5 8.64e+003 1000 Sediment 9.21 3.89e+004 0 Persistence Time: 8.96e+003 hr
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