Try beta.chemspider
2-[(5-Amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(dibenzo[b,d]furan-3-yl)acetamide
c1ccc2c(c1)c3ccc(cc3o2)NC(=O)CSc4nnc(s4)N
InChI=1S/C16H12N4O2S2/c17-15-19-20-16(24-15)23-8-14(21)18-9-5-6-11-10-3-1-2-4-12(10)22-13(11)7-9/h1-7H,8H2,(H2,17,19)(H,18,21)
IOHZBVYXVXSMKQ-UHFFFAOYSA-N
CSID:1502795, http://www.chemspider.com/Chemical-Structure.1502795.html (accessed 18:19, Apr 26, 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) = 2.27 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 630.52 (Adapted Stein & Brown method) Melting Pt (deg C): 273.57 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.14E-014 (Modified Grain method) Subcooled liquid VP: 1.17E-011 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): 5.062 log Kow used: 2.27 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 23.242 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.28E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.983E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.27 (KowWin est) Log Kaw used: -18.281 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.551 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5543 Biowin2 (Non-Linear Model) : 0.2196 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2224 (months ) Biowin4 (Primary Survey Model) : 3.4306 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2723 Biowin6 (MITI Non-Linear Model): 0.0011 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6516 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): 1.56E-009 Pa (1.17E-011 mm Hg) Log Koa (Koawin est ): 20.551 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.92E+003 Octanol/air (Koa) model: 8.73E+007 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 = 44.3716 E-12 cm3/molecule-sec Half-Life = 0.241 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.893 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 : 1.924E+004 Log Koc: 4.284 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 = 1.048 (BCF = 11.17) log Kow used: 2.27 (estimated) Volatilization from Water: Henry LC: 1.28E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.635E+016 hours (3.598E+015 days) Half-Life from Model Lake : 9.42E+017 hours (3.925E+016 days) Removal In Wastewater Treatment: Total removal: 2.59 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.49 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 1.18e-008 5.79 1000 Water 18 1.44e+003 1000 Soil 81.9 2.88e+003 1000 Sediment 0.103 1.3e+004 0 Persistence Time: 2.16e+003 hr
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