Try beta.chemspider
N-[4-(2-{[5-(Dimethylsulfamoyl)-2-methoxyphenyl]amino}-2-oxoethoxy)phenyl]-2-furamide
CN(C)S(=O)(=O)c1ccc(c(c1)NC(=O)COc2ccc(cc2)NC(=O)c3ccco3)OC
InChI=1S/C22H23N3O7S/c1-25(2)33(28,29)17-10-11-19(30-3)18(13-17)24-21(26)14-32-16-8-6-15(7-9-16)23-22(27)20-5-4-12-31-20/h4-13H,14H2,1-3H3,(H,23,27)(H,24,26)
XDLACNRCLUUEQY-UHFFFAOYSA-N
CSID:4027609, http://www.chemspider.com/Chemical-Structure.4027609.html (accessed 18:01, Jun 5, 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) = 1.93 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 714.32 (Adapted Stein & Brown method) Melting Pt (deg C): 312.71 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.05E-017 (Modified Grain method) Subcooled liquid VP: 6.89E-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): 23.8 log Kow used: 1.93 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.1714 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.52E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.060E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.93 (KowWin est) Log Kaw used: -16.207 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.137 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2062 Biowin2 (Non-Linear Model) : 0.9979 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9281 (months ) Biowin4 (Primary Survey Model) : 3.7297 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0800 Biowin6 (MITI Non-Linear Model): 0.0064 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1107 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): 9.19E-012 Pa (6.89E-014 mm Hg) Log Koa (Koawin est ): 18.137 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.27E+005 Octanol/air (Koa) model: 3.37E+005 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 = 58.2059 E-12 cm3/molecule-sec Half-Life = 0.184 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.205 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 : 5609 Log Koc: 3.749 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 = 0.786 (BCF = 6.103) log Kow used: 1.93 (estimated) Volatilization from Water: Henry LC: 1.52E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.382E+014 hours (3.492E+013 days) Half-Life from Model Lake : 9.144E+015 hours (3.81E+014 days) Removal In Wastewater Treatment: Total removal: 2.19 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.09 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 0.000359 4.41 1000 Water 24.7 1.44e+003 1000 Soil 75.2 2.88e+003 1000 Sediment 0.0901 1.3e+004 0 Persistence Time: 1.83e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight