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N-[2-(4'-{2-[(Methylsulfonyl)amino]ethyl}-4-biphenylyl)propyl]-2-propanesulfonamide
O=S(=O)(NCCc2ccc(c1ccc(cc1)C(CNS(=O)(=O)C(C)C)C)cc2)C
InChI=1S/C21H30N2O4S2/c1-16(2)29(26,27)23-15-17(3)19-9-11-21(12-10-19)20-7-5-18(6-8-20)13-14-22-28(4,24)25/h5-12,16-17,22-23H,13-15H2,1-4H3
ULRDYYKSPCRXAJ-UHFFFAOYSA-N
CSID:8289581, http://www.chemspider.com/Chemical-Structure.8289581.html (accessed 05:11, Jun 1, 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) = 4.28 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 582.97 (Adapted Stein & Brown method) Melting Pt (deg C): 251.35 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.05E-013 (Modified Grain method) Subcooled liquid VP: 2.05E-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): 0.3892 log Kow used: 4.28 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 27.602 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.24E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.045E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.28 (KowWin est) Log Kaw used: -9.473 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.753 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6481 Biowin2 (Non-Linear Model) : 0.1125 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0802 (months ) Biowin4 (Primary Survey Model) : 3.0779 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5426 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5627 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): 2.73E-008 Pa (2.05E-010 mm Hg) Log Koa (Koawin est ): 13.753 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 110 Octanol/air (Koa) model: 13.9 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 49.8008 E-12 cm3/molecule-sec Half-Life = 0.215 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.577 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 : 5.507E+005 Log Koc: 5.741 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 = 2.595 (BCF = 393.9) log Kow used: 4.28 (estimated) Volatilization from Water: Henry LC: 8.24E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.488E+008 hours (6.2E+006 days) Half-Life from Model Lake : 1.623E+009 hours (6.764E+007 days) Removal In Wastewater Treatment: Total removal: 44.19 percent Total biodegradation: 0.43 percent Total sludge adsorption: 43.76 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 0.0724 5.16 1000 Water 10.6 1.44e+003 1000 Soil 83.1 2.88e+003 1000 Sediment 6.24 1.3e+004 0 Persistence Time: 2.15e+003 hr
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