Try beta.chemspider
N-(6-Bromo-1,3-benzothiazol-2-yl)-2-(naphtho[2,1-b]furan-1-yl)acetamide
c1ccc2c(c1)ccc3c2c(co3)CC(=O)Nc4nc5ccc(cc5s4)Br
InChI=1S/C21H13BrN2O2S/c22-14-6-7-16-18(10-14)27-21(23-16)24-19(25)9-13-11-26-17-8-5-12-3-1-2-4-15(12)20(13)17/h1-8,10-11H,9H2,(H,23,24,25)
ZMKYZUCRRRSZMM-UHFFFAOYSA-N
CSID:3915573, http://www.chemspider.com/Chemical-Structure.3915573.html (accessed 23:46, Jul 6, 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) = 6.35 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 624.49 (Adapted Stein & Brown method) Melting Pt (deg C): 270.75 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.34E-014 (Modified Grain method) Subcooled liquid VP: 1.68E-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): 0.0005301 log Kow used: 6.35 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.016591 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.31E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.625E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.35 (KowWin est) Log Kaw used: -14.271 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.621 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6938 Biowin2 (Non-Linear Model) : 0.1665 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9677 (months ) Biowin4 (Primary Survey Model) : 3.2002 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2690 Biowin6 (MITI Non-Linear Model): 0.0013 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8079 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): 2.24E-009 Pa (1.68E-011 mm Hg) Log Koa (Koawin est ): 20.621 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.34E+003 Octanol/air (Koa) model: 1.03E+008 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 = 21.0364 E-12 cm3/molecule-sec Half-Life = 0.508 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.101 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 : 6.528E+006 Log Koc: 6.815 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 = 4.186 (BCF = 1.534e+004) log Kow used: 6.35 (estimated) Volatilization from Water: Henry LC: 1.31E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.346E+012 hours (3.894E+011 days) Half-Life from Model Lake : 1.02E+014 hours (4.248E+012 days) Removal In Wastewater Treatment: Total removal: 93.19 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.41 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 3.13e-005 12.2 1000 Water 1.76 1.44e+003 1000 Soil 46.1 2.88e+003 1000 Sediment 52.1 1.3e+004 0 Persistence Time: 5.7e+003 hr
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