Try beta.chemspider
3-(2-Hydroxy-3,5-dimethylphenyl)-N-[2-(4-sulfamoylphenyl)ethyl]-1H-pyrazole-5-carboxamide
Cc1cc(c(c(c1)c2cc([nH]n2)C(=O)NCCc3ccc(cc3)S(=O)(=O)N)O)C
InChI=1S/C20H22N4O4S/c1-12-9-13(2)19(25)16(10-12)17-11-18(24-23-17)20(26)22-8-7-14-3-5-15(6-4-14)29(21,27)28/h3-6,9-11,25H,7-8H2,1-2H3,(H,22,26)(H,23,24)(H2,21,27,28)
YBTKJKZNBRAZJQ-UHFFFAOYSA-N
CSID:12020213, http://www.chemspider.com/Chemical-Structure.12020213.html (accessed 11:10, May 1, 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) = 2.87 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 708.86 (Adapted Stein & Brown method) Melting Pt (deg C): 310.16 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.73E-018 (Modified Grain method) Subcooled liquid VP: 4.32E-015 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): 33.71 log Kow used: 2.87 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 197.97 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.72E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.417E-020 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.87 (KowWin est) Log Kaw used: -19.954 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.824 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0402 Biowin2 (Non-Linear Model) : 0.9209 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0608 (months ) Biowin4 (Primary Survey Model) : 3.2893 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1959 Biowin6 (MITI Non-Linear Model): 0.0018 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1584 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): 5.76E-013 Pa (4.32E-015 mm Hg) Log Koa (Koawin est ): 22.824 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.21E+006 Octanol/air (Koa) model: 1.64E+010 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 = 55.0607 E-12 cm3/molecule-sec Half-Life = 0.194 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.331 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 : 4.903E+004 Log Koc: 4.690 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 = 1.508 (BCF = 32.17) log Kow used: 2.87 (estimated) Volatilization from Water: Henry LC: 2.72E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.382E+018 hours (1.826E+017 days) Half-Life from Model Lake : 4.781E+019 hours (1.992E+018 days) Removal In Wastewater Treatment: Total removal: 4.73 percent Total biodegradation: 0.12 percent Total sludge adsorption: 4.61 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 7.07e-007 4.66 1000 Water 11.4 1.44e+003 1000 Soil 88.4 2.88e+003 1000 Sediment 0.212 1.3e+004 0 Persistence Time: 2.62e+003 hr
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