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N-[2-(2,5-Dimethyl-1H-pyrrol-1-yl)benzyl]-4-(trifluoromethyl)benzamide
Cc1ccc(n1c2ccccc2CNC(=O)c3ccc(cc3)C(F)(F)F)C
InChI=1S/C21H19F3N2O/c1-14-7-8-15(2)26(14)19-6-4-3-5-17(19)13-25-20(27)16-9-11-18(12-10-16)21(22,23)24/h3-12H,13H2,1-2H3,(H,25,27)
RVNAUBTXKXQWGH-UHFFFAOYSA-N
CSID:1229860, http://www.chemspider.com/Chemical-Structure.1229860.html (accessed 17:51, Jul 7, 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) = 5.62 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 498.60 (Adapted Stein & Brown method) Melting Pt (deg C): 211.94 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.07E-010 (Modified Grain method) Subcooled liquid VP: 2.98E-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): 0.07198 log Kow used: 5.62 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.024223 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.54E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.090E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.62 (KowWin est) Log Kaw used: -11.984 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.604 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3693 Biowin2 (Non-Linear Model) : 0.0162 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6594 (recalcitrant) Biowin4 (Primary Survey Model) : 3.1044 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1076 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4370 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): 3.97E-006 Pa (2.98E-008 mm Hg) Log Koa (Koawin est ): 17.604 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.755 Octanol/air (Koa) model: 9.86E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.965 Mackay model : 0.984 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 204.1014 E-12 cm3/molecule-sec Half-Life = 0.052 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.629 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.974 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.228E+006 Log Koc: 6.089 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 = 3.627 (BCF = 4234) log Kow used: 5.62 (estimated) Volatilization from Water: Henry LC: 2.54E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.448E+010 hours (1.853E+009 days) Half-Life from Model Lake : 4.853E+011 hours (2.022E+010 days) Removal In Wastewater Treatment: Total removal: 89.62 percent Total biodegradation: 0.75 percent Total sludge adsorption: 88.86 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 1.27e-006 1.26 1000 Water 1.75 4.32e+003 1000 Soil 68 8.64e+003 1000 Sediment 30.2 3.89e+004 0 Persistence Time: 1.16e+004 hr
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