Try beta.chemspider
N-(3-Cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[4-(1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-1-piperazinyl]propanamide
CC(C(=O)Nc1c(c2c(s1)CCCCC2)C#N)N3CCN(CC3)c4c5cnn(c5ncn4)C
InChI=1S/C23H28N8OS/c1-15(22(32)28-23-17(12-24)16-6-4-3-5-7-19(16)33-23)30-8-10-31(11-9-30)21-18-13-27-29(2)20(18)25-14-26-21/h13-15H,3-11H2,1-2H3,(H,28,32)
FSIWPVTYHKRYNJ-UHFFFAOYSA-N
CSID:11787466, http://www.chemspider.com/Chemical-Structure.11787466.html (accessed 06:45, May 6, 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) = 2.77 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 669.53 (Adapted Stein & Brown method) Melting Pt (deg C): 291.79 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.17E-015 (Modified Grain method) Subcooled liquid VP: 1.09E-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): 0.2148 log Kow used: 2.77 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5147.3 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.00E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.337E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.77 (KowWin est) Log Kaw used: -20.087 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.857 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6872 Biowin2 (Non-Linear Model) : 0.4660 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4492 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6717 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5757 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.4793 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): 1.45E-010 Pa (1.09E-012 mm Hg) Log Koa (Koawin est ): 22.857 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.06E+004 Octanol/air (Koa) model: 1.77E+010 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 = 329.4708 E-12 cm3/molecule-sec Half-Life = 0.032 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 23.374 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 : 1.683E+004 Log Koc: 4.226 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 = 1.435 (BCF = 27.2) log Kow used: 2.77 (estimated) Volatilization from Water: Henry LC: 2E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.317E+018 hours (2.632E+017 days) Half-Life from Model Lake : 6.891E+019 hours (2.871E+018 days) Removal In Wastewater Treatment: Total removal: 4.15 percent Total biodegradation: 0.11 percent Total sludge adsorption: 4.04 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 8.42e-010 0.779 1000 Water 8.74 4.32e+003 1000 Soil 91.1 8.64e+003 1000 Sediment 0.141 3.89e+004 0 Persistence Time: 5.73e+003 hr
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