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N-({3-[5-(Hydroxymethyl)-2-furyl]phenyl}carbamothioyl)-1-benzofuran-2-carboxamide
c1ccc2c(c1)cc(o2)C(=O)NC(=S)Nc3cccc(c3)c4ccc(o4)CO
InChI=1S/C21H16N2O4S/c24-12-16-8-9-18(26-16)13-5-3-6-15(10-13)22-21(28)23-20(25)19-11-14-4-1-2-7-17(14)27-19/h1-11,24H,12H2,(H2,22,23,25,28)
UFWOQMQDAULNHP-UHFFFAOYSA-N
CSID:1053750, http://www.chemspider.com/Chemical-Structure.1053750.html (accessed 12:28, May 4, 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) = 3.98 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 634.95 (Adapted Stein & Brown method) Melting Pt (deg C): 275.64 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.98E-017 (Modified Grain method) Subcooled liquid VP: 1.15E-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): 1.352 log Kow used: 3.98 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.084227 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Benzyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.68E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.562E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.98 (KowWin est) Log Kaw used: -15.163 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.143 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1397 Biowin2 (Non-Linear Model) : 0.9809 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3835 (weeks-months) Biowin4 (Primary Survey Model) : 3.8219 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0062 Biowin6 (MITI Non-Linear Model): 0.0079 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2240 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): 1.53E-012 Pa (1.15E-014 mm Hg) Log Koa (Koawin est ): 19.143 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.96E+006 Octanol/air (Koa) model: 3.41E+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 = 202.7371 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.633 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! 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 : 1854 Log Koc: 3.268 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 = 1.717 (BCF = 52.15) log Kow used: 3.98 (estimated) Volatilization from Water: Henry LC: 1.68E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.904E+013 hours (2.877E+012 days) Half-Life from Model Lake : 7.531E+014 hours (3.138E+013 days) Removal In Wastewater Treatment: Total removal: 29.16 percent Total biodegradation: 0.31 percent Total sludge adsorption: 28.84 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 0.0134 1.27 1000 Water 12.5 900 1000 Soil 84.7 1.8e+003 1000 Sediment 2.81 8.1e+003 0 Persistence Time: 1.6e+003 hr
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