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N-(5-Methyl-1H-pyrazol-3-yl)-2-(6-oxo-3,4-dihydro-2H-[1,3]thiazino[3',2':1,2]pyrimido[5,4-b]indol-7(6H)-yl)acetamide
Cc1cc(n[nH]1)NC(=O)Cn2c3ccccc3c4c2c(=O)n5c(n4)SCCC5
InChI=1S/C19H18N6O2S/c1-11-9-14(23-22-11)20-15(26)10-25-13-6-3-2-5-12(13)16-17(25)18(27)24-7-4-8-28-19(24)21-16/h2-3,5-6,9H,4,7-8,10H2,1H3,(H2,20,22,23,26)
XKDNREZMVHAPBJ-UHFFFAOYSA-N
CSID:1241754, http://www.chemspider.com/Chemical-Structure.1241754.html (accessed 21:12, May 11, 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) = 1.81 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 695.13 (Adapted Stein & Brown method) Melting Pt (deg C): 303.75 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.72E-016 (Modified Grain method) Subcooled liquid VP: 2.25E-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): 93.53 log Kow used: 1.81 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 201.7 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.76E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.545E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.81 (KowWin est) Log Kaw used: -19.143 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.953 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0347 Biowin2 (Non-Linear Model) : 0.9667 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1442 (months ) Biowin4 (Primary Survey Model) : 3.6210 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0170 Biowin6 (MITI Non-Linear Model): 0.0064 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4826 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): 3E-011 Pa (2.25E-013 mm Hg) Log Koa (Koawin est ): 20.953 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1E+005 Octanol/air (Koa) model: 2.2E+008 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 = 302.9474 E-12 cm3/molecule-sec Half-Life = 0.035 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 25.421 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 : 7255 Log Koc: 3.861 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 = 0.697 (BCF = 4.977) log Kow used: 1.81 (estimated) Volatilization from Water: Henry LC: 1.76E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.607E+017 hours (2.753E+016 days) Half-Life from Model Lake : 7.208E+018 hours (3.003E+017 days) Removal In Wastewater Treatment: Total removal: 2.10 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.01 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 1.28e-007 0.847 1000 Water 27.5 1.44e+003 1000 Soil 72.5 2.88e+003 1000 Sediment 0.0887 1.3e+004 0 Persistence Time: 1.72e+003 hr
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