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2-{[Bis(4-fluorobenzyl)amino]methyl}-N-(2-phenylethyl)-1,3-thiazole-4-carboxamide
c1ccc(cc1)CCNC(=O)c2csc(n2)CN(Cc3ccc(cc3)F)Cc4ccc(cc4)F
InChI=1S/C27H25F2N3OS/c28-23-10-6-21(7-11-23)16-32(17-22-8-12-24(29)13-9-22)18-26-31-25(19-34-26)27(33)30-15-14-20-4-2-1-3-5-20/h1-13,19H,14-18H2,(H,30,33)
BUYREWHBHTYAHE-UHFFFAOYSA-N
CSID:887731, http://www.chemspider.com/Chemical-Structure.887731.html (accessed 01:41, 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) = 6.26 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 621.90 (Adapted Stein & Brown method) Melting Pt (deg C): 269.54 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.04E-014 (Modified Grain method) Subcooled liquid VP: 1.97E-011 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): 0.004496 log Kow used: 6.26 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.040245 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.80E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.647E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.26 (KowWin est) Log Kaw used: -16.133 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.393 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.9121 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 0.9681 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0394 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.6904 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.0423 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): 2.63E-009 Pa (1.97E-011 mm Hg) Log Koa (Koawin est ): 22.393 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.14E+003 Octanol/air (Koa) model: 6.07E+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 = 114.9329 E-12 cm3/molecule-sec Half-Life = 0.093 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.117 Hrs 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 : 5.306E+007 Log Koc: 7.725 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 = 4.120 (BCF = 1.317e+004) log Kow used: 6.26 (estimated) Volatilization from Water: Henry LC: 1.8E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.108E+014 hours (2.962E+013 days) Half-Life from Model Lake : 7.754E+015 hours (3.231E+014 days) Removal In Wastewater Treatment: Total removal: 92.99 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.22 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 1.52e-007 2.23 1000 Water 0.952 4.32e+003 1000 Soil 57.4 8.64e+003 1000 Sediment 41.6 3.89e+004 0 Persistence Time: 1.37e+004 hr
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