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3-Cyclopentyl-N-{4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl}propanamide
Cc1c(noc1NS(=O)(=O)c2ccc(cc2)NC(=O)CCC3CCCC3)C
InChI=1S/C19H25N3O4S/c1-13-14(2)21-26-19(13)22-27(24,25)17-10-8-16(9-11-17)20-18(23)12-7-15-5-3-4-6-15/h8-11,15,22H,3-7,12H2,1-2H3,(H,20,23)
PIRHVRNZLHIYMB-UHFFFAOYSA-N
CSID:2487194, http://www.chemspider.com/Chemical-Structure.2487194.html (accessed 03:22, Jul 6, 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) = 4.52 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 576.20 (Adapted Stein & Brown method) Melting Pt (deg C): 248.19 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.16E-012 (Modified Grain method) Subcooled liquid VP: 3.07E-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): 0.4811 log Kow used: 4.52 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.27195 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.26E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.242E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.52 (KowWin est) Log Kaw used: -12.471 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.991 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8807 Biowin2 (Non-Linear Model) : 0.7850 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1301 (months ) Biowin4 (Primary Survey Model) : 3.3513 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0199 Biowin6 (MITI Non-Linear Model): 0.0059 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2457 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): 4.09E-008 Pa (3.07E-010 mm Hg) Log Koa (Koawin est ): 16.991 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 73.3 Octanol/air (Koa) model: 2.4E+004 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 = 23.2965 E-12 cm3/molecule-sec Half-Life = 0.459 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.509 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 : 9.263E+004 Log Koc: 4.967 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 = 2.777 (BCF = 598.5) log Kow used: 4.52 (estimated) Volatilization from Water: Henry LC: 8.26E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.402E+011 hours (5.844E+009 days) Half-Life from Model Lake : 1.53E+012 hours (6.375E+010 days) Removal In Wastewater Treatment: Total removal: 57.08 percent Total biodegradation: 0.53 percent Total sludge adsorption: 56.55 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 0.000175 11 1000 Water 7.63 1.44e+003 1000 Soil 84.5 2.88e+003 1000 Sediment 7.9 1.3e+004 0 Persistence Time: 3.1e+003 hr
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