Try beta.chemspider
1-[7-(2-Chlorophenyl)-8-(4-chlorophenyl)-2-methylpyrazolo[1,5-a][1,3,5]triazin-4-yl]-3-(ethylamino)-3-azetidinecarboxamide
CCNC1(CN(C1)c2nc(nc3n2nc(c3c4ccc(cc4)Cl)c5ccccc5Cl)C)C(=O)N
InChI=1S/C24H23Cl2N7O/c1-3-28-24(22(27)34)12-32(13-24)23-30-14(2)29-21-19(15-8-10-16(25)11-9-15)20(31-33(21)23)17-6-4-5-7-18(17)26/h4-11,28H,3,12-13H2,1-2H3,(H2,27,34)
XJFUIILGVMOOHV-UHFFFAOYSA-N
CSID:9366241, http://www.chemspider.com/Chemical-Structure.9366241.html (accessed 10:29, Apr 25, 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) = 5.15 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 704.46 (Adapted Stein & Brown method) Melting Pt (deg C): 308.11 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.52E-017 (Modified Grain method) Subcooled liquid VP: 1.27E-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): 0.03013 log Kow used: 5.15 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 13.362 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Triazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.08E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.847E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.15 (KowWin est) Log Kaw used: -16.778 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.928 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1758 Biowin2 (Non-Linear Model) : 0.0005 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.1174 (recalcitrant) Biowin4 (Primary Survey Model) : 2.5396 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4131 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.1970 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): 1.69E-011 Pa (1.27E-013 mm Hg) Log Koa (Koawin est ): 21.928 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.77E+005 Octanol/air (Koa) model: 2.08E+009 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 = 294.9382 E-12 cm3/molecule-sec Half-Life = 0.036 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.111 Min 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 : 1.073E+007 Log Koc: 7.031 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 = 2.946 (BCF = 883.6) log Kow used: 5.15 (estimated) Volatilization from Water: Henry LC: 4.08E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.197E+015 hours (1.332E+014 days) Half-Life from Model Lake : 3.488E+016 hours (1.453E+015 days) Removal In Wastewater Treatment: Total removal: 81.93 percent Total biodegradation: 0.71 percent Total sludge adsorption: 81.22 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 9.41e-006 0.87 1000 Water 2.64 4.32e+003 1000 Soil 79.6 8.64e+003 1000 Sediment 17.8 3.89e+004 0 Persistence Time: 9.88e+003 hr
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