Try beta.chemspider
N-{2-Oxo-2-[(tetrahydro-2-furanylmethyl)amino]ethyl}-N'-(1,3-thiazol-2-yl)-N-[3-(trifluoromethyl)phenyl]succinamide
c1cc(cc(c1)N(CC(=O)NCC2CCCO2)C(=O)CCC(=O)Nc3nccs3)C(F)(F)F
InChI=1S/C21H23F3N4O4S/c22-21(23,24)14-3-1-4-15(11-14)28(13-18(30)26-12-16-5-2-9-32-16)19(31)7-6-17(29)27-20-25-8-10-33-20/h1,3-4,8,10-11,16H,2,5-7,9,12-13H2,(H,26,30)(H,25,27,29)
OWXLIBXLPYYONJ-UHFFFAOYSA-N
CSID:2456789, http://www.chemspider.com/Chemical-Structure.2456789.html (accessed 20:40, May 17, 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) = 2.09 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 679.90 (Adapted Stein & Brown method) Melting Pt (deg C): 296.63 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.41E-016 (Modified Grain method) Subcooled liquid VP: 5.75E-013 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): 14.73 log Kow used: 2.09 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 302.5 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.39E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.341E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.09 (KowWin est) Log Kaw used: -19.245 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.335 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2796 Biowin2 (Non-Linear Model) : 0.0074 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4442 (recalcitrant) Biowin4 (Primary Survey Model) : 3.4809 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0229 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.9140 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): 7.67E-011 Pa (5.75E-013 mm Hg) Log Koa (Koawin est ): 21.335 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.91E+004 Octanol/air (Koa) model: 5.31E+008 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 = 43.2613 E-12 cm3/molecule-sec Half-Life = 0.247 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.967 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 : 1.174E+005 Log Koc: 5.069 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 = 0.910 (BCF = 8.133) log Kow used: 2.09 (estimated) Volatilization from Water: Henry LC: 1.39E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.271E+017 hours (3.863E+016 days) Half-Life from Model Lake : 1.011E+019 hours (4.214E+017 days) Removal In Wastewater Treatment: Total removal: 2.34 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.24 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 1.99e-008 5.93 1000 Water 20.9 4.32e+003 1000 Soil 79 8.64e+003 1000 Sediment 0.0955 3.89e+004 0 Persistence Time: 3.26e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight