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5-Chloro-N-{2-[(1-isopropyl-4-piperidinyl)sulfamoyl]ethyl}-2-thiophenecarboxamide
CC(C)N1CCC(CC1)NS(=O)(=O)CCNC(=O)c2ccc(s2)Cl
InChI=1S/C15H24ClN3O3S2/c1-11(2)19-8-5-12(6-9-19)18-24(21,22)10-7-17-15(20)13-3-4-14(16)23-13/h3-4,11-12,18H,5-10H2,1-2H3,(H,17,20)
XIOBNAKYNXSFFO-UHFFFAOYSA-N
CSID:10162945, http://www.chemspider.com/Chemical-Structure.10162945.html (accessed 10:49, May 13, 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) = 2.12 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 550.42 (Adapted Stein & Brown method) Melting Pt (deg C): 236.15 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.49E-012 (Modified Grain method) Subcooled liquid VP: 1.42E-009 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): 51.46 log Kow used: 2.12 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 51778 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.48E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.545E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.12 (KowWin est) Log Kaw used: -14.218 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.338 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3825 Biowin2 (Non-Linear Model) : 0.0158 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8130 (months ) Biowin4 (Primary Survey Model) : 3.0315 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2551 Biowin6 (MITI Non-Linear Model): 0.0008 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.1134 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): 1.89E-007 Pa (1.42E-009 mm Hg) Log Koa (Koawin est ): 16.338 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 15.8 Octanol/air (Koa) model: 5.35E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 161.1487 E-12 cm3/molecule-sec Half-Life = 0.066 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.796 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7808 Log Koc: 3.893 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 = 0.934 (BCF = 8.586) log Kow used: 2.12 (estimated) Volatilization from Water: Henry LC: 1.48E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.852E+012 hours (3.272E+011 days) Half-Life from Model Lake : 8.566E+013 hours (3.569E+012 days) Removal In Wastewater Treatment: Total removal: 2.37 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.27 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 9.85e-007 1.59 1000 Water 20.7 1.44e+003 1000 Soil 79.2 2.88e+003 1000 Sediment 0.0953 1.3e+004 0 Persistence Time: 2.01e+003 hr
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