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1-[2-Phenyl-6-(1-pyrrolidinyl)-4-thioxo-1,4-dihydro-5-pyrimidinyl]ethanone
CC(=O)c1c([nH]c(nc1=S)c2ccccc2)N3CCCC3
InChI=1S/C16H17N3OS/c1-11(20)13-15(19-9-5-6-10-19)17-14(18-16(13)21)12-7-3-2-4-8-12/h2-4,7-8H,5-6,9-10H2,1H3,(H,17,18,21)
ZLELLENQJOISGK-UHFFFAOYSA-N
CSID:602306, http://www.chemspider.com/Chemical-Structure.602306.html (accessed 07:49, May 21, 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) = 2.05 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 545.41 (Adapted Stein & Brown method) Melting Pt (deg C): 233.81 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.08E-011 (Modified Grain method) Subcooled liquid VP: 1.91E-009 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): 217.7 log Kow used: 2.05 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 537.16 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.57E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.954E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.05 (KowWin est) Log Kaw used: -9.643 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.693 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5347 Biowin2 (Non-Linear Model) : 0.1072 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2823 (weeks-months) Biowin4 (Primary Survey Model) : 3.1105 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0252 Biowin6 (MITI Non-Linear Model): 0.0104 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4493 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): 2.55E-007 Pa (1.91E-009 mm Hg) Log Koa (Koawin est ): 11.693 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 11.8 Octanol/air (Koa) model: 0.121 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 0.906 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 184.5220 E-12 cm3/molecule-sec Half-Life = 0.058 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.696 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.472500 E-17 cm3/molecule-sec Half-Life = 2.425 Days (at 7E11 mol/cm3) Half-Life = 58.209 Hrs Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1146 Log Koc: 3.059 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 = 0.882 (BCF = 7.623) log Kow used: 2.05 (estimated) Volatilization from Water: Henry LC: 5.57E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.819E+008 hours (7.578E+006 days) Half-Life from Model Lake : 1.984E+009 hours (8.267E+007 days) Removal In Wastewater Treatment: Total removal: 2.29 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.20 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 0.0244 1.36 1000 Water 24.5 900 1000 Soil 75.4 1.8e+003 1000 Sediment 0.1 8.1e+003 0 Persistence Time: 1.18e+003 hr
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