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4-{[(Mesitylsulfonyl)amino]methyl}-N-[3-(4-morpholinyl)propyl]cyclohexanecarboxamide
Cc1cc(c(c(c1)C)S(=O)(=O)NCC2CCC(CC2)C(=O)NCCCN3CCOCC3)C
InChI=1S/C24H39N3O4S/c1-18-15-19(2)23(20(3)16-18)32(29,30)26-17-21-5-7-22(8-6-21)24(28)25-9-4-10-27-11-13-31-14-12-27/h15-16,21-22,26H,4-14,17H2,1-3H3,(H,25,28)
YEVOBSJPECQSQZ-UHFFFAOYSA-N
CSID:2494125, http://www.chemspider.com/Chemical-Structure.2494125.html (accessed 15:47, May 18, 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) = 3.44 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 634.11 (Adapted Stein & Brown method) Melting Pt (deg C): 275.25 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.64E-014 (Modified Grain method) Subcooled liquid VP: 9.4E-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): 1.374 log Kow used: 3.44 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 217.52 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.00E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.313E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.44 (KowWin est) Log Kaw used: -15.610 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.050 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3474 Biowin2 (Non-Linear Model) : 0.0079 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6279 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8780 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1087 Biowin6 (MITI Non-Linear Model): 0.0016 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.1473 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): 1.25E-009 Pa (9.4E-012 mm Hg) Log Koa (Koawin est ): 19.050 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.39E+003 Octanol/air (Koa) model: 2.75E+006 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 = 199.2334 E-12 cm3/molecule-sec Half-Life = 0.054 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.644 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 : 1.381E+005 Log Koc: 5.140 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 = 1.947 (BCF = 88.58) log Kow used: 3.44 (estimated) Volatilization from Water: Henry LC: 6E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.106E+014 hours (8.774E+012 days) Half-Life from Model Lake : 2.297E+015 hours (9.571E+013 days) Removal In Wastewater Treatment: Total removal: 11.74 percent Total biodegradation: 0.17 percent Total sludge adsorption: 11.56 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 2.01e-006 1.29 1000 Water 4.96 4.32e+003 1000 Soil 94.6 8.64e+003 1000 Sediment 0.456 3.89e+004 0 Persistence Time: 7.49e+003 hr
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