Try beta.chemspider
N-(5-{[2-(1,3-Benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl}-1,3,4-thiadiazol-2-yl)-2-bromobenzamide
c1ccc(c(c1)C(=O)Nc2nnc(s2)SCC(=O)Nc3ccc4c(c3)OCO4)Br
InChI=1S/C18H13BrN4O4S2/c19-12-4-2-1-3-11(12)16(25)21-17-22-23-18(29-17)28-8-15(24)20-10-5-6-13-14(7-10)27-9-26-13/h1-7H,8-9H2,(H,20,24)(H,21,22,25)
ISKFPPIBHBSYJA-UHFFFAOYSA-N
CSID:18402771, http://www.chemspider.com/Chemical-Structure.18402771.html (accessed 13:50, Jul 2, 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) = 3.12 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 735.40 (Adapted Stein & Brown method) Melting Pt (deg C): 322.56 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.2E-018 (Modified Grain method) Subcooled liquid VP: 1.87E-014 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): 1.695 log Kow used: 3.12 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.12574 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.34E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.140E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.12 (KowWin est) Log Kaw used: -19.586 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.706 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0865 Biowin2 (Non-Linear Model) : 0.9853 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7483 (recalcitrant) Biowin4 (Primary Survey Model) : 3.5475 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1816 Biowin6 (MITI Non-Linear Model): 0.0135 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7057 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): 2.49E-012 Pa (1.87E-014 mm Hg) Log Koa (Koawin est ): 22.706 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.2E+006 Octanol/air (Koa) model: 1.25E+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 = 127.9220 E-12 cm3/molecule-sec Half-Life = 0.084 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.003 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 : 1177 Log Koc: 3.071 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 = 1.706 (BCF = 50.8) log Kow used: 3.12 (estimated) Volatilization from Water: Henry LC: 6.34E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.051E+018 hours (8.547E+016 days) Half-Life from Model Lake : 2.238E+019 hours (9.324E+017 days) Removal In Wastewater Treatment: Total removal: 6.85 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.72 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 1.59e-007 2.01 1000 Water 6.15 4.32e+003 1000 Soil 93.6 8.64e+003 1000 Sediment 0.236 3.89e+004 0 Persistence Time: 6.82e+003 hr
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