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N-[2-(4-Morpholinyl)-2-(2-thienyl)ethyl]-4-(1-piperidinylsulfonyl)benzamide
c1cc(sc1)C(CNC(=O)c2ccc(cc2)S(=O)(=O)N3CCCCC3)N4CCOCC4
InChI=1S/C22H29N3O4S2/c26-22(23-17-20(21-5-4-16-30-21)24-12-14-29-15-13-24)18-6-8-19(9-7-18)31(27,28)25-10-2-1-3-11-25/h4-9,16,20H,1-3,10-15,17H2,(H,23,26)
UODNVZUELADNCX-UHFFFAOYSA-N
CSID:3105643, http://www.chemspider.com/Chemical-Structure.3105643.html (accessed 14:26, Jun 16, 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) = 2.38 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 645.98 (Adapted Stein & Brown method) Melting Pt (deg C): 280.79 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.8E-015 (Modified Grain method) Subcooled liquid VP: 4.57E-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): 11.24 log Kow used: 2.38 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 935.6 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 : 3.75E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.690E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.38 (KowWin est) Log Kaw used: -16.814 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.194 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1844 Biowin2 (Non-Linear Model) : 0.0014 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8570 (months ) Biowin4 (Primary Survey Model) : 3.0865 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3491 Biowin6 (MITI Non-Linear Model): 0.0007 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.7530 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): 6.09E-010 Pa (4.57E-012 mm Hg) Log Koa (Koawin est ): 19.194 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.92E+003 Octanol/air (Koa) model: 3.84E+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 = 221.8177 E-12 cm3/molecule-sec Half-Life = 0.048 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.579 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 : 3.297E+004 Log Koc: 4.518 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 = 1.136 (BCF = 13.67) log Kow used: 2.38 (estimated) Volatilization from Water: Henry LC: 3.75E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.362E+015 hours (1.401E+014 days) Half-Life from Model Lake : 3.667E+016 hours (1.528E+015 days) Removal In Wastewater Treatment: Total removal: 2.80 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.70 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 8.84e-007 1.16 1000 Water 16.2 1.44e+003 1000 Soil 83.6 2.88e+003 1000 Sediment 0.112 1.3e+004 0 Persistence Time: 2.26e+003 hr
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