Try beta.chemspider
1-[2,5-Dimethyl-1-(4-methylphenyl)-1H-pyrrol-3-yl]-2-{5-[3-(trifluoromethyl)phenyl]-2H-tetrazol-2-yl}ethanone
Cc1ccc(cc1)n2c(cc(c2C)C(=O)Cn3nc(nn3)c4cccc(c4)C(F)(F)F)C
InChI=1S/C23H20F3N5O/c1-14-7-9-19(10-8-14)31-15(2)11-20(16(31)3)21(32)13-30-28-22(27-29-30)17-5-4-6-18(12-17)23(24,25)26/h4-12H,13H2,1-3H3
KVXRGESERNGNRZ-UHFFFAOYSA-N
CSID:1576831, http://www.chemspider.com/Chemical-Structure.1576831.html (accessed 19:03, Jul 6, 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) = 4.83 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 541.87 (Adapted Stein & Brown method) Melting Pt (deg C): 232.16 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.39E-011 (Modified Grain method) Subcooled liquid VP: 2.36E-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): 0.1315 log Kow used: 4.83 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.14325 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.54E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.112E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.83 (KowWin est) Log Kaw used: -12.409 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.239 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1888 Biowin2 (Non-Linear Model) : 0.0005 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4681 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7115 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1776 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5040 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): 3.15E-007 Pa (2.36E-009 mm Hg) Log Koa (Koawin est ): 17.239 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.53 Octanol/air (Koa) model: 4.26E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.997 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 154.3263 E-12 cm3/molecule-sec Half-Life = 0.069 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.832 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.634E+007 Log Koc: 7.421 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 = 2.175 (BCF = 149.8) log Kow used: 4.83 (estimated) Volatilization from Water: Henry LC: 9.54E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.287E+011 hours (5.36E+009 days) Half-Life from Model Lake : 1.403E+012 hours (5.848E+010 days) Removal In Wastewater Treatment: Total removal: 71.60 percent Total biodegradation: 0.64 percent Total sludge adsorption: 70.96 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 8.29e-006 1.66 1000 Water 3.17 4.32e+003 1000 Soil 86.3 8.64e+003 1000 Sediment 10.5 3.89e+004 0 Persistence Time: 9.09e+003 hr
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