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N-[(4-Chloro-2,6-diisopropylphenyl)carbamoyl]-3-(2-hydroxy-2-propanyl)benzenesulfonamide
Clc1cc(c(c(c1)C(C)C)NC(=O)NS(=O)(=O)c2cccc(c2)C(O)(C)C)C(C)C
InChI=1S/C22H29ClN2O4S/c1-13(2)18-11-16(23)12-19(14(3)4)20(18)24-21(26)25-30(28,29)17-9-7-8-15(10-17)22(5,6)27/h7-14,27H,1-6H3,(H2,24,25,26)
YRSBLSHMKVQWHP-UHFFFAOYSA-N
CSID:8087379, http://www.chemspider.com/Chemical-Structure.8087379.html (accessed 03:07, Jun 10, 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) = 5.69 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 592.51 (Adapted Stein & Brown method) Melting Pt (deg C): 255.81 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.67E-016 (Modified Grain method) Subcooled liquid VP: 2.53E-013 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): 0.01967 log Kow used: 5.69 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.015536 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Benzyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.91E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.324E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.69 (KowWin est) Log Kaw used: -12.697 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.387 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2749 Biowin2 (Non-Linear Model) : 0.0025 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6297 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7383 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5295 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1132 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): 3.37E-011 Pa (2.53E-013 mm Hg) Log Koa (Koawin est ): 18.387 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.89E+004 Octanol/air (Koa) model: 5.98E+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 = 20.2897 E-12 cm3/molecule-sec Half-Life = 0.527 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.326 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 : 6303 Log Koc: 3.800 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 = 3.682 (BCF = 4812) log Kow used: 5.69 (estimated) Volatilization from Water: Henry LC: 4.91E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.538E+011 hours (1.057E+010 days) Half-Life from Model Lake : 2.769E+012 hours (1.154E+011 days) Removal In Wastewater Treatment: Total removal: 90.25 percent Total biodegradation: 0.76 percent Total sludge adsorption: 89.50 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 0.0183 12.7 1000 Water 1.81 4.32e+003 1000 Soil 62.9 8.64e+003 1000 Sediment 35.3 3.89e+004 0 Persistence Time: 1.04e+004 hr
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