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3,5-Dimethoxy-N-[5-(3-pentanyl)-1,3,4-thiadiazol-2-yl]benzamide
CCC(CC)c1nnc(s1)NC(=O)c2cc(cc(c2)OC)OC
InChI=1S/C16H21N3O3S/c1-5-10(6-2)15-18-19-16(23-15)17-14(20)11-7-12(21-3)9-13(8-11)22-4/h7-10H,5-6H2,1-4H3,(H,17,19,20)
LLJXQESPFNAPEI-UHFFFAOYSA-N
CSID:845416, http://www.chemspider.com/Chemical-Structure.845416.html (accessed 23:58, Jun 3, 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) = 3.45 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 519.76 (Adapted Stein & Brown method) Melting Pt (deg C): 221.83 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.79E-011 (Modified Grain method) Subcooled liquid VP: 8.65E-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): 8.583 log Kow used: 3.45 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6.8346 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.24E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.491E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.45 (KowWin est) Log Kaw used: -12.761 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.211 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1165 Biowin2 (Non-Linear Model) : 0.9976 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2126 (months ) Biowin4 (Primary Survey Model) : 3.6549 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3467 Biowin6 (MITI Non-Linear Model): 0.1124 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0097 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): 1.15E-006 Pa (8.65E-009 mm Hg) Log Koa (Koawin est ): 16.211 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.6 Octanol/air (Koa) model: 3.99E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.989 Mackay model : 0.995 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 107.8896 E-12 cm3/molecule-sec Half-Life = 0.099 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.190 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 199.4 Log Koc: 2.300 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 = 1.956 (BCF = 90.42) log Kow used: 3.45 (estimated) Volatilization from Water: Henry LC: 4.24E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.529E+011 hours (1.054E+010 days) Half-Life from Model Lake : 2.759E+012 hours (1.15E+011 days) Removal In Wastewater Treatment: Total removal: 11.94 percent Total biodegradation: 0.17 percent Total sludge adsorption: 11.77 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 3.1e-006 2.38 1000 Water 9.29 1.44e+003 1000 Soil 90 2.88e+003 1000 Sediment 0.705 1.3e+004 0 Persistence Time: 2.82e+003 hr
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