Try beta.chemspider
3,4-Dimethoxy-N-[(5-{[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl}-1,3,4-oxadiazol-2-yl)methyl]benzamide
COc1ccc(cc1OC)C(=O)NCc2nnc(o2)SCC(=O)Nc3nccs3
InChI=1S/C17H17N5O5S2/c1-25-11-4-3-10(7-12(11)26-2)15(24)19-8-14-21-22-17(27-14)29-9-13(23)20-16-18-5-6-28-16/h3-7H,8-9H2,1-2H3,(H,19,24)(H,18,20,23)
RNBYCWGNXCPWII-UHFFFAOYSA-N
CSID:3764137, http://www.chemspider.com/Chemical-Structure.3764137.html (accessed 02:01, Jul 8, 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) = 0.57 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 702.49 (Adapted Stein & Brown method) Melting Pt (deg C): 307.18 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.89E-017 (Modified Grain method) Subcooled liquid VP: 1.43E-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): 599.9 log Kow used: 0.57 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1861.6 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.01E-024 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.447E-020 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.57 (KowWin est) Log Kaw used: -22.085 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.655 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2243 Biowin2 (Non-Linear Model) : 0.9988 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0122 (months ) Biowin4 (Primary Survey Model) : 3.7846 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0960 Biowin6 (MITI Non-Linear Model): 0.0092 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5613 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): 1.91E-011 Pa (1.43E-013 mm Hg) Log Koa (Koawin est ): 22.655 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.57E+005 Octanol/air (Koa) model: 1.11E+010 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 = 46.3243 E-12 cm3/molecule-sec Half-Life = 0.231 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.771 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 : 888.2 Log Koc: 2.948 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 = 0.500 (BCF = 3.162) log Kow used: 0.57 (estimated) Volatilization from Water: Henry LC: 2.01E-024 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.079E+020 hours (2.533E+019 days) Half-Life from Model Lake : 6.631E+021 hours (2.763E+020 days) Removal In Wastewater Treatment: Total removal: 1.86 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 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 3.32e-010 5.54 1000 Water 46.9 1.44e+003 1000 Soil 53 2.88e+003 1000 Sediment 0.0946 1.3e+004 0 Persistence Time: 1.22e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight