Try beta.chemspider
2-[2-(1,4'-Bipiperidin-1'-yl)-2-oxoethyl]-6-(4-fluorobenzyl)-5,7-dimethyl-2,6-dihydro-1H-pyrrolo[3,4-d]pyridazin-1-one
Cc1c2cnn(c(=O)c2c(n1Cc3ccc(cc3)F)C)CC(=O)N4CCC(CC4)N5CCCCC5
InChI=1S/C27H34FN5O2/c1-19-24-16-29-33(18-25(34)31-14-10-23(11-15-31)30-12-4-3-5-13-30)27(35)26(24)20(2)32(19)17-21-6-8-22(28)9-7-21/h6-9,16,23H,3-5,10-15,17-18H2,1-2H3
VTZCRTPLXNHUFR-UHFFFAOYSA-N
CSID:20300131, http://www.chemspider.com/Chemical-Structure.20300131.html (accessed 05:02, Jun 1, 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) = 4.20 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 636.34 (Adapted Stein & Brown method) Melting Pt (deg C): 276.28 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.39E-014 (Modified Grain method) Subcooled liquid VP: 8.21E-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): 0.2498 log Kow used: 4.20 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 13.208 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.40E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.511E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.20 (KowWin est) Log Kaw used: -14.008 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.208 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1765 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.2737 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9496 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3658 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.9208 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): 1.09E-009 Pa (8.21E-012 mm Hg) Log Koa (Koawin est ): 18.208 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.74E+003 Octanol/air (Koa) model: 3.96E+005 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 = 367.1674 E-12 cm3/molecule-sec Half-Life = 0.029 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 20.974 Min Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! 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 : 7.293E+006 Log Koc: 6.863 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 = 2.535 (BCF = 342.6) log Kow used: 4.20 (estimated) Volatilization from Water: Henry LC: 2.4E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.342E+012 hours (2.226E+011 days) Half-Life from Model Lake : 5.828E+013 hours (2.428E+012 days) Removal In Wastewater Treatment: Total removal: 39.94 percent Total biodegradation: 0.40 percent Total sludge adsorption: 39.54 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 8.28e-005 0.699 1000 Water 3.89 4.32e+003 1000 Soil 93.3 8.64e+003 1000 Sediment 2.81 3.89e+004 0 Persistence Time: 8.21e+003 hr
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