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2-{[2-Oxo-2-(2-oxo-1-pyrrolidinyl)ethyl]sulfanyl}-3-[2-(trifluoromethyl)phenyl]-4(3H)-quinazolinone
c1ccc2c(c1)c(=O)n(c(n2)SCC(=O)N3CCCC3=O)c4ccccc4C(F)(F)F
InChI=1S/C21H16F3N3O3S/c22-21(23,24)14-7-2-4-9-16(14)27-19(30)13-6-1-3-8-15(13)25-20(27)31-12-18(29)26-11-5-10-17(26)28/h1-4,6-9H,5,10-12H2
OKWMBZHYHNXKMA-UHFFFAOYSA-N
CSID:1879760, http://www.chemspider.com/Chemical-Structure.1879760.html (accessed 01:34, Jul 8, 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) = 3.18 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 633.45 (Adapted Stein & Brown method) Melting Pt (deg C): 274.93 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.72E-014 (Modified Grain method) Subcooled liquid VP: 9.79E-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): 2.96 log Kow used: 3.18 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.238 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.75E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.421E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.18 (KowWin est) Log Kaw used: -14.145 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.325 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2243 Biowin2 (Non-Linear Model) : 0.0018 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6432 (recalcitrant) Biowin4 (Primary Survey Model) : 3.1332 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2659 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8293 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-009 Pa (9.79E-012 mm Hg) Log Koa (Koawin est ): 17.325 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.3E+003 Octanol/air (Koa) model: 5.19E+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 = 17.2120 E-12 cm3/molecule-sec Half-Life = 0.621 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 7.457 Hrs 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 : 4.255E+004 Log Koc: 4.629 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 = 1.751 (BCF = 56.33) log Kow used: 3.18 (estimated) Volatilization from Water: Henry LC: 1.75E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.077E+012 hours (2.949E+011 days) Half-Life from Model Lake : 7.72E+013 hours (3.217E+012 days) Removal In Wastewater Treatment: Total removal: 7.55 percent Total biodegradation: 0.14 percent Total sludge adsorption: 7.41 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 6.04e-005 14.9 1000 Water 5.86 4.32e+003 1000 Soil 93.9 8.64e+003 1000 Sediment 0.264 3.89e+004 0 Persistence Time: 6.97e+003 hr
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