Try beta.chemspider
2-{[(5-Allyl-4-methyl-6-oxo-1,6-dihydro-2-pyrimidinyl)sulfanyl]methyl}-4(1H)-quinazolinone
Cc1c(c(nc(n1)SCc2nc3ccccc3c(n2)O)O)CC=C
InChI=1S/C17H16N4O2S/c1-3-6-11-10(2)18-17(21-15(11)22)24-9-14-19-13-8-5-4-7-12(13)16(23)20-14/h3-5,7-8H,1,6,9H2,2H3,(H,18,21,22)(H,19,20,23)
YBAOBIASXRKCPH-UHFFFAOYSA-N
CSID:1550186, http://www.chemspider.com/Chemical-Structure.1550186.html (accessed 15:01, 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) = 2.48 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 634.41 (Adapted Stein & Brown method) Melting Pt (deg C): 275.38 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.6E-014 (Modified Grain method) Subcooled liquid VP: 9.24E-012 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): 53.48 log Kow used: 2.48 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 673.58 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.13E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.340E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.48 (KowWin est) Log Kaw used: -14.060 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.540 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3517 Biowin2 (Non-Linear Model) : 0.0234 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3120 (weeks-months) Biowin4 (Primary Survey Model) : 3.2482 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3076 Biowin6 (MITI Non-Linear Model): 0.0008 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0716 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): 1.23E-009 Pa (9.24E-012 mm Hg) Log Koa (Koawin est ): 16.540 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.44E+003 Octanol/air (Koa) model: 8.51E+003 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 = 163.0174 E-12 cm3/molecule-sec Half-Life = 0.066 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.787 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 8.593750 E-17 cm3/molecule-sec Half-Life = 0.133 Days (at 7E11 mol/cm3) Half-Life = 3.200 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 : 4.275E+005 Log Koc: 5.631 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 = 1.213 (BCF = 16.33) log Kow used: 2.48 (estimated) Volatilization from Water: Henry LC: 2.13E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.071E+012 hours (2.113E+011 days) Half-Life from Model Lake : 5.532E+013 hours (2.305E+012 days) Removal In Wastewater Treatment: Total removal: 3.04 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.94 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 0.000331 1.06 1000 Water 16.3 900 1000 Soil 83.6 1.8e+003 1000 Sediment 0.129 8.1e+003 0 Persistence Time: 1.63e+003 hr
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