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N-[5-(Propylsulfanyl)-1,3,4-thiadiazol-2-yl]-4-(1H-tetrazol-1-yl)benzamide
CCCSc1nnc(s1)NC(=O)c2ccc(cc2)n3cnnn3
InChI=1S/C13H13N7OS2/c1-2-7-22-13-17-16-12(23-13)15-11(21)9-3-5-10(6-4-9)20-8-14-18-19-20/h3-6,8H,2,7H2,1H3,(H,15,16,21)
WABKPEGAQZDRJT-UHFFFAOYSA-N
CSID:17582254, http://www.chemspider.com/Chemical-Structure.17582254.html (accessed 18:12, Jul 7, 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) = 1.08 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 587.71 (Adapted Stein & Brown method) Melting Pt (deg C): 253.57 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.99E-013 (Modified Grain method) Subcooled liquid VP: 1.54E-010 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): 772.8 log Kow used: 1.08 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3137.9 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.49E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.952E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.08 (KowWin est) Log Kaw used: -18.514 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.594 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7923 Biowin2 (Non-Linear Model) : 0.6828 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3772 (weeks-months) Biowin4 (Primary Survey Model) : 3.5519 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0545 Biowin6 (MITI Non-Linear Model): 0.0058 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2365 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): 2.05E-008 Pa (1.54E-010 mm Hg) Log Koa (Koawin est ): 19.594 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 146 Octanol/air (Koa) model: 9.64E+006 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 = 14.1648 E-12 cm3/molecule-sec Half-Life = 0.755 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 9.061 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 : 4652 Log Koc: 3.668 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 = 0.129 (BCF = 1.346) log Kow used: 1.08 (estimated) Volatilization from Water: Henry LC: 7.49E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.457E+017 hours (6.071E+015 days) Half-Life from Model Lake : 1.589E+018 hours (6.623E+016 days) Removal In Wastewater Treatment: Total removal: 1.89 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.80 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 9.45e-010 18.1 1000 Water 39.7 900 1000 Soil 60.2 1.8e+003 1000 Sediment 0.0853 8.1e+003 0 Persistence Time: 1.07e+003 hr
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