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6-Amino-3-phenyl-4-[3-(trifluoromethyl)phenyl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
c1ccc(cc1)c2c3c(n[nH]2)OC(=C(C3c4cccc(c4)C(F)(F)F)C#N)N
InChI=1S/C20H13F3N4O/c21-20(22,23)13-8-4-7-12(9-13)15-14(10-24)18(25)28-19-16(15)17(26-27-19)11-5-2-1-3-6-11/h1-9,15H,25H2,(H,26,27)
LURWCNHOVMLOMQ-UHFFFAOYSA-N
CSID:3369858, http://www.chemspider.com/Chemical-Structure.3369858.html (accessed 21:39, Jun 15, 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) = 3.33 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 551.27 (Adapted Stein & Brown method) Melting Pt (deg C): 236.55 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.05E-012 (Modified Grain method) Subcooled liquid VP: 1.35E-009 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): 31.19 log Kow used: 3.33 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6.4378 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Allylic/Vinyl Nitriles Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.30E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.137E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.33 (KowWin est) Log Kaw used: -10.755 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.085 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8206 Biowin2 (Non-Linear Model) : 0.9079 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6724 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0133 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0088 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4693 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): 1.8E-007 Pa (1.35E-009 mm Hg) Log Koa (Koawin est ): 14.085 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 16.7 Octanol/air (Koa) model: 29.9 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 52.5874 E-12 cm3/molecule-sec Half-Life = 0.203 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.441 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.284375 E-17 cm3/molecule-sec Half-Life = 4.030 Days (at 7E11 mol/cm3) Half-Life = 96.717 Hrs Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.96E+005 Log Koc: 5.292 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 = 1.864 (BCF = 73.14) log Kow used: 3.33 (estimated) Volatilization from Water: Henry LC: 4.3E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.662E+009 hours (1.109E+008 days) Half-Life from Model Lake : 2.904E+010 hours (1.21E+009 days) Removal In Wastewater Treatment: Total removal: 9.71 percent Total biodegradation: 0.16 percent Total sludge adsorption: 9.55 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 0.000814 4.65 1000 Water 5.33 4.32e+003 1000 Soil 94.3 8.64e+003 1000 Sediment 0.361 3.89e+004 0 Persistence Time: 7.2e+003 hr
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