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N-{[4-(Diethylsulfamoyl)phenyl]carbamothioyl}-2-(4-methoxyphenoxy)acetamide
CCN(CC)S(=O)(=O)c1ccc(cc1)NC(=S)NC(=O)COc2ccc(cc2)OC
InChI=1S/C20H25N3O5S2/c1-4-23(5-2)30(25,26)18-12-6-15(7-13-18)21-20(29)22-19(24)14-28-17-10-8-16(27-3)9-11-17/h6-13H,4-5,14H2,1-3H3,(H2,21,22,24,29)
QGSBRUSCNUEOKQ-UHFFFAOYSA-N
CSID:2594278, http://www.chemspider.com/Chemical-Structure.2594278.html (accessed 15:32, Jun 14, 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) = 3.42 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 638.27 (Adapted Stein & Brown method) Melting Pt (deg C): 277.19 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.21E-014 (Modified Grain method) Subcooled liquid VP: 7.31E-012 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): 1.765 log Kow used: 3.42 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.037308 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.41E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.073E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.42 (KowWin est) Log Kaw used: -13.856 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.276 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2167 Biowin2 (Non-Linear Model) : 0.9985 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9766 (months ) Biowin4 (Primary Survey Model) : 3.7613 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2277 Biowin6 (MITI Non-Linear Model): 0.0222 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8678 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): 9.75E-010 Pa (7.31E-012 mm Hg) Log Koa (Koawin est ): 17.276 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.08E+003 Octanol/air (Koa) model: 4.63E+004 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 = 56.0309 E-12 cm3/molecule-sec Half-Life = 0.191 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.291 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 : 1260 Log Koc: 3.101 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 = 1.930 (BCF = 85.07) log Kow used: 3.42 (estimated) Volatilization from Water: Henry LC: 3.41E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.649E+012 hours (1.52E+011 days) Half-Life from Model Lake : 3.98E+013 hours (1.658E+012 days) Removal In Wastewater Treatment: Total removal: 11.34 percent Total biodegradation: 0.17 percent Total sludge adsorption: 11.17 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 0.000393 4.58 1000 Water 9.37 1.44e+003 1000 Soil 90 2.88e+003 1000 Sediment 0.659 1.3e+004 0 Persistence Time: 2.81e+003 hr
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