Try beta.chemspider
N-[4-(Allyl{[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}sulfamoyl)phenyl]acetamide
CC(=O)Nc1ccc(cc1)S(=O)(=O)N(CC=C)Cc2nc(no2)c3ccc(cc3)Cl
InChI=1S/C20H19ClN4O4S/c1-3-12-25(30(27,28)18-10-8-17(9-11-18)22-14(2)26)13-19-23-20(24-29-19)15-4-6-16(21)7-5-15/h3-11H,1,12-13H2,2H3,(H,22,26)
VTEOBPHVXJMQCT-UHFFFAOYSA-N
CSID:4985729, http://www.chemspider.com/Chemical-Structure.4985729.html (accessed 13:37, May 4, 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) = 3.55 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 636.77 (Adapted Stein & Brown method) Melting Pt (deg C): 276.49 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.35E-014 (Modified Grain method) Subcooled liquid VP: 8E-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): 1.462 log Kow used: 3.55 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.8988 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.13E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.430E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.55 (KowWin est) Log Kaw used: -14.601 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.151 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5625 Biowin2 (Non-Linear Model) : 0.0653 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9507 (months ) Biowin4 (Primary Survey Model) : 3.2430 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4062 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1790 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): 1.07E-009 Pa (8E-012 mm Hg) Log Koa (Koawin est ): 18.151 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.81E+003 Octanol/air (Koa) model: 3.48E+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 = 51.4180 E-12 cm3/molecule-sec Half-Life = 0.208 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.496 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec Half-Life = 0.955 Days (at 7E11 mol/cm3) Half-Life = 22.920 Hrs 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 : 3.312E+004 Log Koc: 4.520 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 = 2.030 (BCF = 107.2) log Kow used: 3.55 (estimated) Volatilization from Water: Henry LC: 6.13E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.019E+013 hours (8.413E+011 days) Half-Life from Model Lake : 2.203E+014 hours (9.178E+012 days) Removal In Wastewater Treatment: Total removal: 14.22 percent Total biodegradation: 0.19 percent Total sludge adsorption: 14.03 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 6.39e-005 4.1 1000 Water 9.11 1.44e+003 1000 Soil 90 2.88e+003 1000 Sediment 0.89 1.3e+004 0 Persistence Time: 2.84e+003 hr
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