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N-[(1-Benzyl-1H-pyrrol-2-yl)methyl]-N-cyclopropyl-3,5-bis(trifluoromethyl)benzamide
c1ccc(cc1)Cn2cccc2CN(C3CC3)C(=O)c4cc(cc(c4)C(F)(F)F)C(F)(F)F
InChI=1S/C24H20F6N2O/c25-23(26,27)18-11-17(12-19(13-18)24(28,29)30)22(33)32(20-8-9-20)15-21-7-4-10-31(21)14-16-5-2-1-3-6-16/h1-7,10-13,20H,8-9,14-15H2
HOWWTRUCAXXXLI-UHFFFAOYSA-N
CSID:3168442, http://www.chemspider.com/Chemical-Structure.3168442.html (accessed 11:35, May 21, 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) = 6.30 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 479.64 (Adapted Stein & Brown method) Melting Pt (deg C): 203.09 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.17E-009 (Modified Grain method) Subcooled liquid VP: 8.94E-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): 0.004892 log Kow used: 6.30 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8.0244e-005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.47E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.468E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.30 (KowWin est) Log Kaw used: -8.221 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.521 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1771 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.1103 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8363 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4137 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7786 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): 1.19E-005 Pa (8.94E-008 mm Hg) Log Koa (Koawin est ): 14.521 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.252 Octanol/air (Koa) model: 81.5 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.901 Mackay model : 0.953 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 205.0606 E-12 cm3/molecule-sec Half-Life = 0.052 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.626 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.927 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.363E+006 Log Koc: 6.729 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 = 4.151 (BCF = 1.414e+004) log Kow used: 6.30 (estimated) Volatilization from Water: Henry LC: 1.47E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.602E+006 hours (3.584E+005 days) Half-Life from Model Lake : 9.384E+007 hours (3.91E+006 days) Removal In Wastewater Treatment: Total removal: 93.09 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.31 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 0.00153 1.25 1000 Water 0.994 4.32e+003 1000 Soil 53.7 8.64e+003 1000 Sediment 45.3 3.89e+004 0 Persistence Time: 1.24e+004 hr
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