Try beta.chemspider
Ethyl 3,3,3-trifluoro-2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-N-pentanoylalaninate
CCCCC(=O)NC(C(=O)OCC)(C(F)(F)F)Nc1nc2ccc(cc2s1)C
InChI=1S/C18H22F3N3O3S/c1-4-6-7-14(25)23-17(18(19,20)21,15(26)27-5-2)24-16-22-12-9-8-11(3)10-13(12)28-16/h8-10H,4-7H2,1-3H3,(H,22,24)(H,23,25)
YEQKDWXGBDBACU-UHFFFAOYSA-N
CSID:2957777, http://www.chemspider.com/Chemical-Structure.2957777.html (accessed 13:43, Jun 1, 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) = 5.07 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 520.51 (Adapted Stein & Brown method) Melting Pt (deg C): 222.18 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.44E-011 (Modified Grain method) Subcooled liquid VP: 8.28E-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): 0.1109 log Kow used: 5.07 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 10.213 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.21E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.190E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.07 (KowWin est) Log Kaw used: -11.672 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.742 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1581 Biowin2 (Non-Linear Model) : 0.0462 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7261 (recalcitrant) Biowin4 (Primary Survey Model) : 3.3442 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1673 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2030 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): 1.1E-006 Pa (8.28E-009 mm Hg) Log Koa (Koawin est ): 16.742 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.72 Octanol/air (Koa) model: 1.36E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.99 Mackay model : 0.995 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 83.4259 E-12 cm3/molecule-sec Half-Life = 0.128 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.539 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.711E+005 Log Koc: 5.233 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 5.843E-003 L/mol-sec Kb Half-Life at pH 8: 3.759 years Kb Half-Life at pH 7: 37.592 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.206 (BCF = 1609) log Kow used: 5.07 (estimated) Volatilization from Water: Henry LC: 5.21E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.296E+010 hours (9.567E+008 days) Half-Life from Model Lake : 2.505E+011 hours (1.044E+010 days) Removal In Wastewater Treatment: Total removal: 79.80 percent Total biodegradation: 0.69 percent Total sludge adsorption: 79.11 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 1.16e-005 3.08 1000 Water 2.78 4.32e+003 1000 Soil 81.5 8.64e+003 1000 Sediment 15.8 3.89e+004 0 Persistence Time: 9.65e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight