2-Amino-N-(2-furylmethyl)-4-phenyl-3-thiophenecarboxamide
c1ccc(cc1)c2csc(c2C(=O)NCc3ccco3)N
InChI=1S/C16H14N2O2S/c17-15-14(16(19)18-9-12-7-4-8-20-12)13(10-21-15)11-5-2-1-3-6-11/h1-8,10H,9,17H2,(H,18,19)
FTXSPUGNCLPUND-UHFFFAOYSA-N
CSID:3707060, http://www.chemspider.com/Chemical-Structure.3707060.html (accessed 02:38, Apr 20, 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) = 2.95 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 516.47 (Adapted Stein & Brown method) Melting Pt (deg C): 220.29 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.59E-011 (Modified Grain method) Subcooled liquid VP: 1.05E-008 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): 38.06 log Kow used: 2.95 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 148.88 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.77E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.860E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.95 (KowWin est) Log Kaw used: -12.627 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.577 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7100 Biowin2 (Non-Linear Model) : 0.7950 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3727 (weeks-months) Biowin4 (Primary Survey Model) : 3.5192 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1883 Biowin6 (MITI Non-Linear Model): 0.0042 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6576 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): 1.4E-006 Pa (1.05E-008 mm Hg) Log Koa (Koawin est ): 15.577 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.14 Octanol/air (Koa) model: 927 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.987 Mackay model : 0.994 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 138.0791 E-12 cm3/molecule-sec Half-Life = 0.077 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.930 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9429 Log Koc: 3.974 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 = 1.570 (BCF = 37.2) log Kow used: 2.95 (estimated) Volatilization from Water: Henry LC: 5.77E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.753E+011 hours (7.303E+009 days) Half-Life from Model Lake : 1.912E+012 hours (7.967E+010 days) Removal In Wastewater Treatment: Total removal: 5.29 percent Total biodegradation: 0.12 percent Total sludge adsorption: 5.17 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 5.5e-006 1.86 1000 Water 13 900 1000 Soil 86.7 1.8e+003 1000 Sediment 0.266 8.1e+003 0 Persistence Time: 1.77e+003 hr
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