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2-[(3-Cyano-2-quinolinyl)sulfanyl]-N-cyclopropylacetamide
c1ccc2c(c1)cc(c(n2)SCC(=O)NC3CC3)C#N
InChI=1S/C15H13N3OS/c16-8-11-7-10-3-1-2-4-13(10)18-15(11)20-9-14(19)17-12-5-6-12/h1-4,7,12H,5-6,9H2,(H,17,19)
AMPBYDMILSPYRE-UHFFFAOYSA-N
CSID:1187056, http://www.chemspider.com/Chemical-Structure.1187056.html (accessed 07:19, Apr 25, 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) = 2.01 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 499.11 (Adapted Stein & Brown method) Melting Pt (deg C): 212.18 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.96E-010 (Modified Grain method) Subcooled liquid VP: 2.89E-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): 159 log Kow used: 2.01 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1601.1 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.95E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.941E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.01 (KowWin est) Log Kaw used: -13.098 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.108 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1298 Biowin2 (Non-Linear Model) : 0.9982 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4364 (weeks-months) Biowin4 (Primary Survey Model) : 3.5792 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2099 Biowin6 (MITI Non-Linear Model): 0.0407 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3835 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): 3.85E-006 Pa (2.89E-008 mm Hg) Log Koa (Koawin est ): 15.108 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.779 Octanol/air (Koa) model: 315 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.966 Mackay model : 0.984 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 14.7703 E-12 cm3/molecule-sec Half-Life = 0.724 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 8.690 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.975 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2862 Log Koc: 3.457 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 = 0.850 (BCF = 7.078) log Kow used: 2.01 (estimated) Volatilization from Water: Henry LC: 1.95E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.054E+011 hours (2.106E+010 days) Half-Life from Model Lake : 5.514E+012 hours (2.297E+011 days) Removal In Wastewater Treatment: Total removal: 2.25 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.16 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 8.18e-007 17.4 1000 Water 22.9 900 1000 Soil 77.1 1.8e+003 1000 Sediment 0.0892 8.1e+003 0 Persistence Time: 1.43e+003 hr
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