Try beta.chemspider
N-[3-(1,4'-Bipiperidin-1'-yl)propyl]-2-(4-methyl-1-oxo[1]benzothieno[2,3-d]pyridazin-2(1H)-yl)propanamide
Cc1c2c(c3ccccc3s2)c(=O)n(n1)C(C)C(=O)NCCCN4CCC(CC4)N5CCCCC5
InChI=1S/C27H37N5O2S/c1-19-25-24(22-9-4-5-10-23(22)35-25)27(34)32(29-19)20(2)26(33)28-13-8-14-30-17-11-21(12-18-30)31-15-6-3-7-16-31/h4-5,9-10,20-21H,3,6-8,11-18H2,1-2H3,(H,28,33)
KZQPIKZKCVGCPM-UHFFFAOYSA-N
CSID:20330439, http://www.chemspider.com/Chemical-Structure.20330439.html (accessed 01:32, Apr 28, 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) = 3.81 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 694.52 (Adapted Stein & Brown method) Melting Pt (deg C): 303.46 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.8E-016 (Modified Grain method) Subcooled liquid VP: 2.34E-013 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): 0.4228 log Kow used: 3.81 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 372.87 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 : 6.13E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.777E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.81 (KowWin est) Log Kaw used: -16.601 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.411 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3112 Biowin2 (Non-Linear Model) : 0.0031 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5400 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7620 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4781 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.6244 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): 3.12E-011 Pa (2.34E-013 mm Hg) Log Koa (Koawin est ): 20.411 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.62E+004 Octanol/air (Koa) model: 6.32E+007 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 = 295.3010 E-12 cm3/molecule-sec Half-Life = 0.036 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.079 Min Ozone Reaction: OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec Half-Life = 6.549 Days (at 7E11 mol/cm3) 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 : 5.56E+006 Log Koc: 6.745 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 = 2.236 (BCF = 172.3) log Kow used: 3.81 (estimated) Volatilization from Water: Henry LC: 6.13E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.126E+015 hours (8.86E+013 days) Half-Life from Model Lake : 2.32E+016 hours (9.666E+014 days) Removal In Wastewater Treatment: Total removal: 22.20 percent Total biodegradation: 0.26 percent Total sludge adsorption: 21.94 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 9.26e-006 0.864 1000 Water 4.27 4.32e+003 1000 Soil 94.6 8.64e+003 1000 Sediment 1.1 3.89e+004 0 Persistence Time: 7.94e+003 hr
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