Try beta.chemspider
N-(2-Naphthyl)-2-[(4-oxo-6-propyl-1,4-dihydro-2-pyrimidinyl)sulfanyl]acetamide
CCCc1cc(nc(n1)SCC(=O)Nc2ccc3ccccc3c2)O
InChI=1S/C19H19N3O2S/c1-2-5-15-11-17(23)22-19(21-15)25-12-18(24)20-16-9-8-13-6-3-4-7-14(13)10-16/h3-4,6-11H,2,5,12H2,1H3,(H,20,24)(H,21,22,23)
CBSSCFFKOLZNMB-UHFFFAOYSA-N
CSID:1621711, http://www.chemspider.com/Chemical-Structure.1621711.html (accessed 23:34, May 3, 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) = 2.62 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 671.11 (Adapted Stein & Brown method) Melting Pt (deg C): 292.53 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.04E-015 (Modified Grain method) Subcooled liquid VP: 9.86E-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): 34.09 log Kow used: 2.62 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 25.839 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.26E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.419E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.62 (KowWin est) Log Kaw used: -14.034 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.654 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7894 Biowin2 (Non-Linear Model) : 0.6640 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3639 (weeks-months) Biowin4 (Primary Survey Model) : 3.5432 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0003 Biowin6 (MITI Non-Linear Model): 0.0098 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4749 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): 1.31E-010 Pa (9.86E-013 mm Hg) Log Koa (Koawin est ): 16.654 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.28E+004 Octanol/air (Koa) model: 1.11E+004 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 = 228.4257 E-12 cm3/molecule-sec Half-Life = 0.047 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.562 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec Half-Life = 1.007 Days (at 7E11 mol/cm3) Half-Life = 24.179 Hrs 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 : 1.038E+006 Log Koc: 6.016 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 = 1.318 (BCF = 20.82) log Kow used: 2.62 (estimated) Volatilization from Water: Henry LC: 2.26E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.87E+012 hours (2.029E+011 days) Half-Life from Model Lake : 5.313E+013 hours (2.214E+012 days) Removal In Wastewater Treatment: Total removal: 3.49 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.38 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 0.00333 1.07 1000 Water 15.4 900 1000 Soil 84.4 1.8e+003 1000 Sediment 0.158 8.1e+003 0 Persistence Time: 1.61e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight