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N-(3-Cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-(4-ethyl-1-piperazinyl)acetamide
CCN1CCN(CC1)CC(=O)Nc2c(c3c(s2)CCC3)C#N
InChI=1S/C16H22N4OS/c1-2-19-6-8-20(9-7-19)11-15(21)18-16-13(10-17)12-4-3-5-14(12)22-16/h2-9,11H2,1H3,(H,18,21)
ZQANQZLXKMYHOU-UHFFFAOYSA-N
CSID:635473, http://www.chemspider.com/Chemical-Structure.635473.html (accessed 01:40, Jul 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) = 2.17 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 503.87 (Adapted Stein & Brown method) Melting Pt (deg C): 214.40 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.11E-010 (Modified Grain method) Subcooled liquid VP: 2.19E-008 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): 72.51 log Kow used: 2.17 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 17475 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.81E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.219E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.17 (KowWin est) Log Kaw used: -14.443 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.613 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8119 Biowin2 (Non-Linear Model) : 0.9263 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6996 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8155 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1201 Biowin6 (MITI Non-Linear Model): 0.0044 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.7527 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): 2.92E-006 Pa (2.19E-008 mm Hg) Log Koa (Koawin est ): 16.613 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.03 Octanol/air (Koa) model: 1.01E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.974 Mackay model : 0.988 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 224.9185 E-12 cm3/molecule-sec Half-Life = 0.048 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.571 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.981 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1823 Log Koc: 3.261 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 = 0.973 (BCF = 9.395) log Kow used: 2.17 (estimated) Volatilization from Water: Henry LC: 8.81E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.186E+013 hours (4.941E+011 days) Half-Life from Model Lake : 1.294E+014 hours (5.39E+012 days) Removal In Wastewater Treatment: Total removal: 2.44 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.34 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 1.99e-008 1.14 1000 Water 18.9 4.32e+003 1000 Soil 81 8.64e+003 1000 Sediment 0.0967 3.89e+004 0 Persistence Time: 3.51e+003 hr
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