Try beta.chemspider
6-Amino-1-cyclopropyl-5-({[2-(trifluoromethyl)-4-quinazolinyl]sulfanyl}acetyl)-2,4(1H,3H)-pyrimidinedione
c1ccc2c(c1)c(nc(n2)C(F)(F)F)SCC(=O)c3c(n(c(=O)[nH]c3=O)C4CC4)N
InChI=1S/C18H14F3N5O3S/c19-18(20,21)16-23-10-4-2-1-3-9(10)15(25-16)30-7-11(27)12-13(22)26(8-5-6-8)17(29)24-14(12)28/h1-4,8H,5-7,22H2,(H,24,28,29)
ZCCGAVFQQFJITG-UHFFFAOYSA-N
CSID:10971530, http://www.chemspider.com/Chemical-Structure.10971530.html (accessed 22:59, May 5, 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) = 1.88 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 680.15 (Adapted Stein & Brown method) Melting Pt (deg C): 296.75 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.31E-016 (Modified Grain method) Subcooled liquid VP: 5.66E-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): 44.3 log Kow used: 1.88 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 32.331 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Imides Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.62E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.899E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.88 (KowWin est) Log Kaw used: -17.179 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.059 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1796 Biowin2 (Non-Linear Model) : 0.0003 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7216 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9633 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2518 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0652 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): 7.55E-011 Pa (5.66E-013 mm Hg) Log Koa (Koawin est ): 19.059 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.98E+004 Octanol/air (Koa) model: 2.81E+006 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 = 18.9292 E-12 cm3/molecule-sec Half-Life = 0.565 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.781 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec Half-Life = 6.549 Days (at 7E11 mol/cm3) 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 : 1162 Log Koc: 3.065 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 = 0.748 (BCF = 5.6) log Kow used: 1.88 (estimated) Volatilization from Water: Henry LC: 1.62E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.559E+015 hours (3.149E+014 days) Half-Life from Model Lake : 8.246E+016 hours (3.436E+015 days) Removal In Wastewater Treatment: Total removal: 2.15 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.05 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 2.84e-006 12.5 1000 Water 26.7 4.32e+003 1000 Soil 73.2 8.64e+003 1000 Sediment 0.0946 3.89e+004 0 Persistence Time: 2.71e+003 hr
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