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N-(2-Furylmethyl)-4-({[4-(2-methyl-2-propanyl)phenyl]sulfonyl}amino)benzamide
CC(C)(C)c1ccc(cc1)S(=O)(=O)Nc2ccc(cc2)C(=O)NCc3ccco3
InChI=1S/C22H24N2O4S/c1-22(2,3)17-8-12-20(13-9-17)29(26,27)24-18-10-6-16(7-11-18)21(25)23-15-19-5-4-14-28-19/h4-14,24H,15H2,1-3H3,(H,23,25)
PRCRCAIYYBKWNL-UHFFFAOYSA-N
CSID:853194, http://www.chemspider.com/Chemical-Structure.853194.html (accessed 05:15, May 3, 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) = 4.83 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 592.81 (Adapted Stein & Brown method) Melting Pt (deg C): 255.95 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.43E-013 (Modified Grain method) Subcooled liquid VP: 1.14E-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): 0.1921 log Kow used: 4.83 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.14948 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.37E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.691E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.83 (KowWin est) Log Kaw used: -11.748 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.578 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5774 Biowin2 (Non-Linear Model) : 0.1323 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0213 (months ) Biowin4 (Primary Survey Model) : 3.3046 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2849 Biowin6 (MITI Non-Linear Model): 0.0011 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3618 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): 1.52E-008 Pa (1.14E-010 mm Hg) Log Koa (Koawin est ): 16.578 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 197 Octanol/air (Koa) model: 9.29E+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 = 150.2726 E-12 cm3/molecule-sec Half-Life = 0.071 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.854 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 : 7.577E+004 Log Koc: 4.879 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 = 3.019 (BCF = 1045) log Kow used: 4.83 (estimated) Volatilization from Water: Henry LC: 4.37E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.721E+010 hours (1.134E+009 days) Half-Life from Model Lake : 2.969E+011 hours (1.237E+010 days) Removal In Wastewater Treatment: Total removal: 71.60 percent Total biodegradation: 0.64 percent Total sludge adsorption: 70.96 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 0.00229 1.71 1000 Water 6.96 1.44e+003 1000 Soil 78.4 2.88e+003 1000 Sediment 14.6 1.3e+004 0 Persistence Time: 3.2e+003 hr
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