Try beta.chemspider
2-Benzyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxy-2-propanyl)phenyl]-5-hydroxy-4(3H)-quinazolinone
FC(F)(F)C(O)(c4ccc(N\1C(=O)c3c(O)cccc3/N=C/1Cc2ccccc2)cc4)C(F)(F)F
InChI=1S/C24H16F6N2O3/c25-23(26,27)22(35,24(28,29)30)15-9-11-16(12-10-15)32-19(13-14-5-2-1-3-6-14)31-17-7-4-8-18(33)20(17)21(32)34/h1-12,33,35H,13H2
CEYHEGCDNORQQF-UHFFFAOYSA-N
CSID:8566458, http://www.chemspider.com/Chemical-Structure.8566458.html (accessed 21:53, Jul 7, 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) = 6.87 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 563.07 (Adapted Stein & Brown method) Melting Pt (deg C): 242.06 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.45E-015 (Modified Grain method) Subcooled liquid VP: 2.11E-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): 0.004003 log Kow used: 6.87 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.055339 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Benzyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.16E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.536E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.87 (KowWin est) Log Kaw used: -11.324 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.194 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2039 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 0.8179 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6137 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3530 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0341 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): 2.81E-010 Pa (2.11E-012 mm Hg) Log Koa (Koawin est ): 18.194 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.07E+004 Octanol/air (Koa) model: 3.84E+005 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 = 40.2945 E-12 cm3/molecule-sec Half-Life = 0.265 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.185 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! 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 : 4.924E+005 Log Koc: 5.692 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 = 4.591 (BCF = 3.902e+004) log Kow used: 6.87 (estimated) Volatilization from Water: Henry LC: 1.16E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.122E+010 hours (4.676E+008 days) Half-Life from Model Lake : 1.224E+011 hours (5.101E+009 days) Removal In Wastewater Treatment: Total removal: 93.78 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.00 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 0.0158 6.37 1000 Water 0.799 4.32e+003 1000 Soil 46.1 8.64e+003 1000 Sediment 53.1 3.89e+004 0 Persistence Time: 1.18e+004 hr
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