Try beta.chemspider
1-Acetyl-6-(1,1,1,2,3,3,3-heptafluoro-2-propanyl)-3-[(3-pyridinylmethyl)amino]-3,4-dihydro-2(1H)-quinazolinone
CC(=O)N1c2ccc(cc2CN(C1=O)NCc3cccnc3)C(C(F)(F)F)(C(F)(F)F)F
InChI=1S/C19H15F7N4O2/c1-11(31)30-15-5-4-14(17(20,18(21,22)23)19(24,25)26)7-13(15)10-29(16(30)32)28-9-12-3-2-6-27-8-12/h2-8,28H,9-10H2,1H3
MIOBBYRMXGNORL-UHFFFAOYSA-N
CSID:10017121, http://www.chemspider.com/Chemical-Structure.10017121.html (accessed 00:28, Apr 24, 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) = 2.10 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 491.96 (Adapted Stein & Brown method) Melting Pt (deg C): 208.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.91E-010 (Modified Grain method) Subcooled liquid VP: 4.38E-008 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): 386.4 log Kow used: 2.10 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.9339 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.25E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.764E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.10 (KowWin est) Log Kaw used: -11.292 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.392 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.8529 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 0.7208 (recalcitrant) Biowin4 (Primary Survey Model) : 2.4568 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.8706 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3337 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): 5.84E-006 Pa (4.38E-008 mm Hg) Log Koa (Koawin est ): 13.392 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.514 Octanol/air (Koa) model: 6.05 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.949 Mackay model : 0.976 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 198.4970 E-12 cm3/molecule-sec Half-Life = 0.054 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.647 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.947500 E-17 cm3/molecule-sec Half-Life = 0.588 Days (at 7E11 mol/cm3) Half-Life = 14.123 Hrs Fraction sorbed to airborne particulates (phi): 0.963 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.425E+006 Log Koc: 6.154 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 = 0.919 (BCF = 8.294) log Kow used: 2.10 (estimated) Volatilization from Water: Henry LC: 1.25E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.009E+010 hours (4.205E+008 days) Half-Life from Model Lake : 1.101E+011 hours (4.588E+009 days) Removal In Wastewater Treatment: Total removal: 2.35 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.25 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 1.49e-005 1.18 1000 Water 20.7 4.32e+003 1000 Soil 79.2 8.64e+003 1000 Sediment 0.0956 3.89e+004 0 Persistence Time: 3.29e+003 hr
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