Try beta.chemspider
N-[4-(Benzoylamino)-2,5-dimethoxyphenyl]-2-thiophenecarboxamide
COc1cc(c(cc1NC(=O)c2ccccc2)OC)NC(=O)c3cccs3
InChI=1S/C20H18N2O4S/c1-25-16-12-15(22-20(24)18-9-6-10-27-18)17(26-2)11-14(16)21-19(23)13-7-4-3-5-8-13/h3-12H,1-2H3,(H,21,23)(H,22,24)
FUDBHVQDMAGBOX-UHFFFAOYSA-N
CSID:902652, http://www.chemspider.com/Chemical-Structure.902652.html (accessed 17:39, May 2, 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) = 2.26 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 623.51 (Adapted Stein & Brown method) Melting Pt (deg C): 270.29 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.59E-014 (Modified Grain method) Subcooled liquid VP: 1.79E-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): 45.99 log Kow used: 2.26 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.075366 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.35E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.928E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.26 (KowWin est) Log Kaw used: -13.467 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.727 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3777 Biowin2 (Non-Linear Model) : 0.9999 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1514 (months ) Biowin4 (Primary Survey Model) : 3.8660 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3011 Biowin6 (MITI Non-Linear Model): 0.0543 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8389 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): 2.39E-009 Pa (1.79E-011 mm Hg) Log Koa (Koawin est ): 15.727 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.26E+003 Octanol/air (Koa) model: 1.31E+003 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 = 74.0882 E-12 cm3/molecule-sec Half-Life = 0.144 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.732 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 : 1365 Log Koc: 3.135 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 = 1.042 (BCF = 11.01) log Kow used: 2.26 (estimated) Volatilization from Water: Henry LC: 8.35E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.371E+012 hours (5.713E+010 days) Half-Life from Model Lake : 1.496E+013 hours (6.233E+011 days) Removal In Wastewater Treatment: Total removal: 2.57 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.47 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 0.000496 3.47 1000 Water 18.1 1.44e+003 1000 Soil 81.8 2.88e+003 1000 Sediment 0.103 1.3e+004 0 Persistence Time: 2.14e+003 hr
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