Try beta.chemspider
N-(5-Isobutyl-1,3,4-thiadiazol-2-yl)-4-biphenylcarboxamide
CC(C)Cc1nnc(s1)NC(=O)c2ccc(cc2)c3ccccc3
InChI=1S/C19H19N3OS/c1-13(2)12-17-21-22-19(24-17)20-18(23)16-10-8-15(9-11-16)14-6-4-3-5-7-14/h3-11,13H,12H2,1-2H3,(H,20,22,23)
FSBWSJZCFSYIIG-UHFFFAOYSA-N
CSID:672855, http://www.chemspider.com/Chemical-Structure.672855.html (accessed 03:50, 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) = 4.56 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 559.09 (Adapted Stein & Brown method) Melting Pt (deg C): 240.20 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4E-012 (Modified Grain method) Subcooled liquid VP: 8.5E-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): 0.9391 log Kow used: 4.56 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.40342 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.01E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.891E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.56 (KowWin est) Log Kaw used: -11.543 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.103 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9798 Biowin2 (Non-Linear Model) : 0.9639 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3464 (weeks-months) Biowin4 (Primary Survey Model) : 3.5027 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1967 Biowin6 (MITI Non-Linear Model): 0.0043 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8193 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): 1.13E-007 Pa (8.5E-010 mm Hg) Log Koa (Koawin est ): 16.103 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 26.5 Octanol/air (Koa) model: 3.11E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 11.0448 E-12 cm3/molecule-sec Half-Life = 0.968 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 11.621 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7192 Log Koc: 3.857 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 = 2.812 (BCF = 648.4) log Kow used: 4.56 (estimated) Volatilization from Water: Henry LC: 7.01E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.534E+010 hours (6.393E+008 days) Half-Life from Model Lake : 1.674E+011 hours (6.974E+009 days) Removal In Wastewater Treatment: Total removal: 59.15 percent Total biodegradation: 0.55 percent Total sludge adsorption: 58.60 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 0.000795 23.2 1000 Water 9.85 900 1000 Soil 81.7 1.8e+003 1000 Sediment 8.47 8.1e+003 0 Persistence Time: 2.01e+003 hr
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