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N-(1-Cyclopentyl-1H-pyrazol-5-yl)-2-{[5-(dimethylsulfamoyl)-1,3-benzoxazol-2-yl]sulfanyl}acetamide
CN(C)S(=O)(=O)c1ccc2c(c1)nc(o2)SCC(=O)Nc3ccnn3C4CCCC4
InChI=1S/C19H23N5O4S2/c1-23(2)30(26,27)14-7-8-16-15(11-14)21-19(28-16)29-12-18(25)22-17-9-10-20-24(17)13-5-3-4-6-13/h7-11,13H,3-6,12H2,1-2H3,(H,22,25)
FEPKKHDWBGZZQU-UHFFFAOYSA-N
CSID:11041355, http://www.chemspider.com/Chemical-Structure.11041355.html (accessed 07:27, Apr 28, 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) = 2.49 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 654.48 (Adapted Stein & Brown method) Melting Pt (deg C): 284.76 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.61E-015 (Modified Grain method) Subcooled liquid VP: 2.72E-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): 11.27 log Kow used: 2.49 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 64.575 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.27E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.895E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.49 (KowWin est) Log Kaw used: -18.285 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.775 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7437 Biowin2 (Non-Linear Model) : 0.3355 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1515 (months ) Biowin4 (Primary Survey Model) : 3.4046 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3159 Biowin6 (MITI Non-Linear Model): 0.0005 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7827 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): 3.63E-010 Pa (2.72E-012 mm Hg) Log Koa (Koawin est ): 20.775 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.27E+003 Octanol/air (Koa) model: 1.46E+008 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 = 217.3181 E-12 cm3/molecule-sec Half-Life = 0.049 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.591 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 : 3.526E+004 Log Koc: 4.547 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 = 1.215 (BCF = 16.41) log Kow used: 2.49 (estimated) Volatilization from Water: Henry LC: 1.27E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.775E+016 hours (4.073E+015 days) Half-Life from Model Lake : 1.066E+018 hours (4.443E+016 days) Removal In Wastewater Treatment: Total removal: 3.07 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.97 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 4.94e-008 1.18 1000 Water 14.8 1.44e+003 1000 Soil 85.1 2.88e+003 1000 Sediment 0.124 1.3e+004 0 Persistence Time: 2.36e+003 hr
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